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Dynochem®

Dynochem’s right-first-time scale-up tools are used by chemists and chemical engineers at hundreds of pharmaceutical, agrochemical and CDMO sites in Asia, Europe and North America.

Dynochem users enhance process understanding and develop scalable, robust unit operations quickly with reduced experimentation and improved collaboration.

User support is provided through free online training for all users, an extensive model library and project guidance from expert, PhD-qualified chemists and chemical engineers.

Dynochem 5 is available Upgrade Now

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Subject Matter Experts use Dynochem to:
  • Minimize reaction impurities
  • Design for flow chemistry
  • Telescope reactions
  • Design solvent swap operations
  • Optimize crystal growth
  • Reduce centrifugation, filtration and drying cycle times
  • Predict product stability
Each User has Access to:
  • Extensive physical property data and calculation tools
  • Mixing and heat transfer assessment and characterization tools
  • Ready-to-edit dynamic models developed for easy use with commonly available experimental data
  • Expert project support from experienced PhD chemists and chemical engineers
  • Regular FREE online training sessions
Industry Challenges
  • Developing a manufacturing process in compressed timelines is extremely challenging
  • Industry practitioners need problem-solving tools that work better than trial and error experimentation, which carries a significant risk of failure
  • Predictive process models can provide a solution if they can be built quickly and allow users to remain focused on the process goal
Dynochem: Modeling that's Fit for Purpose
  • Dynochem is the industry leader because our software lets you 'jump right in', creating powerful models without needing to write programs or complex equations
  • The same Dynochem skills can be applied equally to any unit operation
  • Models can be shared easily so that users and partners build on existing knowledge and avoid diluted effort

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Mixing and Heat Transfer
  • Ensure adequate mixing and heat transfer on scale-up
  • Using your own vessel database, accurate mixing assessments can be made in minutes
  • Avoid issues during scale-up, e.g. extended reaction time, increased impurity levels and safety concerns
What Customers say:
  • “The value of reviewing two reactors side-by side is enormous”
  • “Easy to do a reactor-reactor process transfer”
  • “It means a big help for our pilot engineers to prepare for any scale-up project!”
  • “It brings a very fast way to compare lab-scale, pilot-scale and production-scale reactors and choose the appropriate mixing parameters for the scale-up!”
Solids suspension comparison between two vessels

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Solvent Switch
  • One of the most common batch operations: estimate fresh solvent requirements on scale-up
  • Example of dynamic model
  • Easy-to-use interface
  • Simulations run in seconds
  • Optimize scale-up, e.g. prevent material crashing out, minimize solvent usage
What Customers say:
  • “All distillations conducted in our Pilot plants undergo simulation prior to first batch execution. 2 to 3 unique applications per week”
  • “Project start to finish time is < 10 minutes”
  • “The final composition profile predicted by the tool is consistently very accurate”
Open and run Solvent Switch model in Simulator

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Reactor Modeling and Scale-up
  • A powerful tool for optimization and scale-up in batch, and a “life-saver” for continuous manufacture
  • No need to write complex equations or program code
  • Run an in-silico Design Space in minutes
  • Real process understanding
What Customers say:
  • “The interaction between experimental time course analysis and modelling leads to huge gains in process understanding”
  • “Models can vary from the simple to very complex, but they all offer the ability of transferring process understanding”
  • “It would be difficult to summarise all our experimental data in anything as succinctly as a model for 10 years down the line when people are running this step in a manufacturing environment”
Full Factorial model predictions used to generate Response Surface plot

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Check out Customer Publications

Customer Publications

New Guest: James Marek and Eric Moschetta, AbbVie: "Improving Process Development Workflows and Kinetic Understanding through PAT"
Please see (https://aiche.confex.com/aiche/2018/meetingapp.cgi/Paper/529180) and (https://aiche.confex.com/aiche/2018/meetingapp.cgi/Paper/529073)
2019-Jul-10

New Development of an Operational Space Using Mechanistic Models for a Pd-Catalyzed Amidation Reaction Used in the Synthesis of ABT-530
Rigorous understanding of the impact of reaction parameters on the formation and rejection of impurities in a reaction is a critical part of process development.
2019-Jul-01

New Talking Mixing: Reactive Mixing
Aaron Sarafinas will introduce best practice methodologies for scale-up of mixing sensitive reactions based on academic theory and real world applications
2019-Jun-19

New Talking Mixing: Multiphase Mixing
Aaron Sarafinas will introduce some important parameters for successful design and scale-up of mixing in stirred tank reactors with heterogeneous phases, e.g. solid-liquid or immiscible liquids
2019-May-29

New Talking Mixing: Basics of Mixing
Aaron Sarafinas will introduce some basics of mixing in agitated reactors from lab scale to production, such as flow, shear and blending; drawing on international research and his own practical experiences in scale-up and optimization
2019-May-08

Effects of Scale, Equipment, and Operation on Agglomeration during a Reactive Crystallization
Developing processes to deliver formulation-ready active pharmaceutical ingredients (APIs) in a robust and consistent manner comes with challenges.
2019-Feb-25

Process Intensification Strategies and Sustainability Analysis for Amidation Processing in the Pharmaceutical Industry
The amidation reaction between 4-chlorobenzoyl chloride (CBC) and diisopropylamine (DIPA) has been successfully intensified with the implementation of a number of process intensification (PI) options proven feasible in lab-scale experiments.
2019-Feb-21

An Introduction to Closed‐Loop Process Optimization and Online Analysis
An Introduction to Closed‐Loop Process Optimization and Online Analysis
2019-Jan-24

The Role of Residence Time Distribution in the Continuous Steady-State Mixed Suspension Mixed Product Removal Crystallization of Glycine
In this work, a vacuum-driven intermittent transfer technique has been implemented to solve transfer line blockage issues and facilitate steady-state cooling crystallization studies of α-glycine in a single- and two-stage MSMPR crystallizer.
2018-Nov-15

Guest: Claire MacLeod, AstraZeneca: “Use of the Dynochem centrifuge model to scale-up from lab to plant”
Claire will discuss scale-up of centrifugation processes from laboratory filtration data using DynoChem modelling tools
2018-Nov-14

Process Development of a Suzuki Reaction used in the Manufacture of Lanabecestat
We have developed a scalable Suzuki process towards the synthesis of lanabecestat (+)-camsylate, an active pharmaceutical ingredient that was recently investigated in a Phase III clinical program for the treatment of early Alzheimer’s Disease.
2018-Nov-07

Selected highlights at AIChE Annual Meeting 2018
Links to abstracts of presentations including DynoChem work by AbbVie, Dow, FDA, Hovione, Lilly, Merck, Pfizer, Zoetis
2018-Oct-23

Continuous‐flow Synthesis of Aryl Aldehydes by Pd‐catalyzed Formylation of Aryl Bromides Using Carbon Monoxide and Hydrogen
A continuous‐flow protocol utilizing syngas (CO and H2) was developed for the palladium‐catalyzed reductive carbonylation of (hetero)aryl bromides to their corresponding (hetero)aryl aldehydes.
2018-Oct-09

Evaluation of Just-Suspended Speed Correlations in Lab-Scale Tanks with Varying Baffle Configurations
Suspension of insoluble solids in stirred tanks is important for many operations in the pharmaceutical and specialty chemical industries.
2018-Oct-01

Guest: Barbara Wood, UCD Crystallization Group: "Utilizing DynoChem Modelling to Design the Continuous Crystallization of an Active Pharmaceutical Ingredient - Part II"
Barbara will build on her previous presentation with model development from further continuous crystallization experiments, including scale-up.
2018-Sep-12

Guest: Aaron Sarafinas, Sarafinas Process & Mixing Consulting: "Using the "Bourne Protocol" to test mixing sensitivities in the lab"
This webinar will discuss an example from Advances in Industrial Mixing where we applied the “Bourne Protocol” in a Mettler-Toledo RC-1e™ calorimeter and identified critical mixing sensitivities in a reactive crystallization.
2018-Aug-08

Effects of Scale-Up on the Mechanism and Kinetics of Crystal Nucleation
Insight into nucleation kinetics and other nucleation parameters can be obtained from probability distributions of induction time measurements in combination with the classical nucleation theory.
2018-Aug-08

Accelerating Active Ingredient Development with Early Stage DynoChem Simulations
This talk will cover the implementation of DynoChem in agrochemical process development as a resource for knowledge generation and project direction in time-restricted projects, where extensive experimentation is not possible.
2018-Jul-11

Stereoretentive Etherification of an α-Aryl-β-amino Alcohol Using a Selective Aziridinium Ring Opening for the Synthesis of AZD7594
A selective aziridinium ring-opening was used to etherify an α-aryl-β-amino alcohol with stereochemical retention. This transformation was achieved in a biphasic system to address phenoxide solubility and the formation of a sulfonate ester impurity.
2018-Jun-19

Minimize the Heat Accumulation at Production Scale by Modeling Qr of Exothermic Reaction
Reaction model built with data from calorimetry experiments enables prediction of optimal peroxide feed rate on scale-up of exothermic reaction to control heat accumulation within the production reactor capabilities.
2018-Apr-11

Process design methodology for organometallic chemistry in continuous flow systems
This publication summarises the methodology applied in the process design and scale up of fast, exothermic reactions using organometallic reagents for synthesis of intermediates in the production of Active Pharmaceutical Ingredient (API).
2018-Apr-07

Control of Crystallization PSD using DynoChem Simulation
Development and validation case study of a predictive QMOM model for the final crystallization step of Rasagiline mesylate.
2018-Feb-21

Dynamic Modeling of Intermediate and API Drying Operations
The characterization of drying kinetics for an API and isolated intermediates through the use of the Schlunder model is discussed. Work flow and experimental methods are shared and comparison of model simulations to actual plant performance is reviewed.
2018-Feb-14

High-Throughput Automated Design of Experiment (DoE) and Kinetic Modeling to Aid in Process Development of an API
A Design of Experiment (DoE) and kinetic screening study was carried out using an automated reaction screening platform, and as a case study, an early stage in the synthesis of a late phase developmental candidate was investigated.
2017-Dec-14

Development of a Safe and Scalable Process for the Preparation of Allyl Glyoxalate
While conversion of dialkyl tartrate esters to the corresponding glyoxalic acid esters has been well-documented, large scale application of some common laboratory protocols presents a myriad of challenges.
2017-Dec-06

Selected highlights at AIChE Annual Meeting 2017
Links to abstracts of DynoChem presentations by BMS, Merck, UCD Dublin, Hovione, AbbVie, APC, GSK
2017-Oct-23

Using DynoChem to support the development of Biotechnology-based semi-synthetic API Production
Dr Laszlo Tamas will talk about the role of process modelling using DynoChem in his work and will illustrate this with examples from API process development and scale-up
2017-Oct-18

Development of a Robust and Reusable Microreactor Employing Laser Based Mid-IR Chemical Imaging for the Automated Quantification of Reaction Kinetics
A robust, reusable microreactor coupled with laser based mid-IR chemical imaging and automated analysis is reported, for the first time, with its application to monitor and quantify fast organometallic chemistry in flow.
2017-Oct-13

Match-Making Reactors to Chemistry: A Continuous Manufacturing-Enabled Sequence to a Key Benzoxazole Pharmaceutical Intermediate
The focus of this study was to develop a chemical reaction sequence toward a key benzoxazole building block, required for clinical manufacturing of a lead candidate in the respiratory disease area.
2017-Oct-09

Development of a Leuckart-Wallach Reaction in Flow for the Synthesis of Abemaciclib
The development of a route for a key building block in the synthesis of abemaciclib is described. The route proceeds through a Leuckart–Wallach reductive amination in flow followed by an Ullmann amination with aqueous ammonia. PFR.
2017-Aug-16

Use of DynoChem to estimate kinetics parameters for reactive salting out crystallizations
Discusses the use of predictive modeling to gain a better understanding of processes and reduce the number of experiments required for process development and optimization. Using DynoChem precipitation model.
2017-Aug-09

Mechanistic investigation of a Ru-catalyzed direct asymmetric reductive amination reaction for a batch or continuous process scale-up: an industrial perspective
A comprehensive assessment of a Ru-catalyzed direct asymmetric reductive amination (DARA) reaction for producing an intermediate for an active pharmaceutical ingredient (API) was carried out. PFR.
2017-Aug-08

Screwing NaBH4 through a Barrel without a Bang: A Kneaded Alternative to Fed-Batch Carbonyl Reductions
In this work the application of green chemistry principles such as process intensification and the replacement of reagents and solvents to more benign alternatives were coupled with the advantages of continuous manufacturing.
2017-Jul-22

Using Dynochem Mixing utilities to ensure safe scale-up of a highly exothermic mixing limited reaction
Slides from guest webinar of 12 July 2017
2017-Jul-12

Modeling reduces nickel needed in catalytic reactions
Nickel catalysts are much less expensive than precious metal catalysts, but the large amounts of nickel catalyst used in many catalytic cross-coupling reactions still discourage industrial adoption.
2017-Jun-19

Evaluating runaway reaction scenarios during scale up to large scale using DynoChem
Slides from guest webinar of 14 June 2017
2017-Jun-14

Recent Developments in the Crystallization Process: Toward the Pharmaceutical Industry
Crystallization is one of the oldest separation and purification unit operations, and has recently contributed to significant improvements in producing higher-value products with specific properties and in building efficient manufacturing processes.
2017-Jun-08

Kinetic Modeling of the Nickel-Catalyzed Esterification of Amides
Nickel-catalyzed coupling reactions provide exciting tools in chemical synthesis. However, most methodologies in this area require high catalyst loadings, which commonly range from 10–20 mol % nickel.
2017-May-22

Utilizing DynoChem Modelling to Design the Continuous Crystallization of an Active Pharmaceutical Ingredient
Slides from guest webinar of 10 May 2017. MSMPR. CSTRs in series.
2017-May-10

Identification and characterisation of a salt form of Danirixin with reduced pharmacokinetic variability in patient populations
The natural variability of gastric pH or gastric acid reducing medications can result in lower and more variable clinical pharmacokinetics for basic compounds in patient populations.
2017-Apr-03

Development of Modeling Enhanced Work Streams to Optimize the Scale-up of Solvent Switches
Slides from guest webinar of 15 March 2017
2017-Mar-15

The Pharmaceutical Drying Unit Operation: An Industry Perspective on Advancing the Science and Development Approach for Scale-Up and Technology Transfer
The drying unit operation is used extensively in the pharmaceutical industry, but often a lack of understanding of the impact of the drying process parameters on active pharmaceutical ingredient critical quality attributes can create challenges.
2017-Feb-03

The Development of a Dimroth Rearrangement Route to AZD8931
Recently, the aminoquinazoline motif has been highly prevalent in anticancer pharmaceutical compounds. Synthetic methods are required to make this structure on a multikilo scale and in high purity.
2017-Feb-01

Development and Scale-up of a Biocatalytic Process To Form a Chiral Sulfoxide
A Baeyer–Villiger monooxygenase enzyme has been used to manufacture a chiral sulfoxide drug intermediate on a kilogram scale.
2017-Jan-04

Development of a concise, scalable synthesis of a CCR1 antagonist utilizing a continuous flow Curtius rearrangement
A convergent, robust, and concise synthesis of a developmental CCR1 antagonist is described using continuous flow technology. In the first approach, following an expeditious SNAr sequence for cyclopropane introduction, a safe, continuous flow ...
2017-Jan-03

Measurement and prediction of dabigatran etexilate mesylate Form II solubility in mono-solvents and mixed solvents
UV spectrometer method was used to measure the solubility data of dabigatran etexilate mesylate (DEM) Form II in five mono-solvents (methanol, ethanol, ethane-1,2-diol, DMF, DMAC) and binary solvent mixtures of methanol and ethanol.
2016-Dec-15

Incorporating DynoChem Process Simulation Software into a Chemical Engineering Programme
Dr Sandra Lenihan talks about how DynoChem has been used to support experimental labs, teaching and final year design projects at Cork Institute of Technology.
2016-Nov-30

Characterization of Lab and Plant Reactors Using Fast Competitive Reactions and a Predictive Model
Andrew and Joe present further experimental data and DynoChem model predictions to characterize mesomixing and micromixing in lab and plant reactors.
2016-Nov-16

Selected highlights at AIChE Annual Meeting 2016
Links to abstracts of DynoChem presentations by Hovione, BMS, Nalas, APC, UCD Dublin, UL Limerick, SSPC, Lilly, Pfizer, Abbvie, GSK
2016-Nov-04

Practical Synthesis of MDM2 Antagonist RG7388. Part 2: Development of the Cu(I) Catalyzed [3 + 2] Asymmetric Cycloaddition Process for the Manufacture of Idasanutlin
A concise catalytic asymmetric synthesis of idasanutlin (1) was developed in which the key pyrrolidine core, containing four contiguous stereocenters, was constructed via a Ag/MeOBIPHEP promoted [3 + 2] cycloaddition reaction.
2016-Oct-31

Characterization of Mixing in Reactors, Part 2
Andrew and Joe present experimental data and DynoChem model predictions to characterize mixing in lab and plant reactors. Easymax, RC1, Pilot. Bourne reactions.
2016-Oct-26

Development of a Control Strategy for a Final Intermediate to Enable Impurities Control
This manuscript describes the development of a control strategy for impurities in the final intermediate step of the asunaprevir drug substance utilizing the concepts outlined in the International Conference on Harmonisation guidelines.
2016-Oct-07

Rapid multistep kinetic model generation from transient flow data
oday, the generation of kinetic models is still seen as a resource intensive and specialised activity. We report an efficient method of generating reaction profiles from transient flows using a state-of-the-art continuous-flow platform.
2016-Oct-03

The scale-up of continuous biphasic liquid/liquid reactions under super-heating conditions: methodology and reactor design
Biphasic liquid/liquid reactions are commonplace, however their scale-up under super-heating conditions is not.
2016-Sep-02

DynoChem in TEVA API: Training colleagues for optimized use & implementation
Computational tools used in API Product Life-Cycle; Vision; Basic Training in TEVA API; Rxn Kinetics / RC1 data: leveraged for global training. DynoChem in-house Advanced Training; Success stories; Power User community.
2016-Aug-10

Characterization of Mixing in Reactors, Part 1
Andrew and Joe present experimental data and DynoChem model predictions to characterize mixing in lab and plant reactors. Easymax, RC1, Pilot. Bourne reactions. Feed position.
2016-Jul-01

A Scalable Synthesis of 2-(1,2,4-Oxadiazol-3-yl)propan-2-amine Hydrobromide Using a Process Safety-Driven Protecting Group Strategy
A safe and scalable synthesis of 2-(1,2,4-oxadiazol-3-yl)propan-2-amine hydrobromide is described.
2016-Jun-15

Mitigating the risk of Coprecipitation of Pinacol during Isolation from Telescoped Miyaura Borylation and Suzuki Couplings Utilizing Boron Pinacol Esters: Use of Modeling for Process Design
How Lilly used process modeling to develop an effective control strategy to mitigate the unexpected precipitation of pinacol while telescoping a class of reactions.
2016-Jun-08

O-Phenylisourea Synthesis and Deprotonation: Carbodiimide Elimination Precludes the Reported Chapman Rearrangement
The kinetics of the addition of phenol to diisopropylcarbodiimide, and reaction of the resulting N,N′-diisopropyl-O-phenylisourea with hydroxide, are reported.
2016-May-23

Palbociclib Commercial Manufacturing Process Development. Part I: Control of Regioselectivity in a Grignard-Mediated SNAr Coupling
This manuscript focuses on the SNAr coupling between aminopyridine 3 and chloropyrimidine 7.
2016-May-12

Investigation of Variable Impurity Profile from a Mitsunobu Reaction Using Insights from Kinetic Modeling, Multi-Phase Interactions, and Computational Fluid Dynamics
A drug substance intermediate synthesis involving a Mitsunobu coupling reaction using triphenylphosphine and diisopropyl azodicarboxylate was investigated to understand the variable levels of an impurity.
2016-Apr-11

Industrial Crystallization in China
The latest developments of industrial crystallization in China are reviewed. This includes the introduction of representative scientists and institutions promoting the progress of Chinese industrial crystallization
2016-Apr-09

Development and Scale-up of Acrylamide Formation Using an Impinging Jet
Reaction kinetics and response surface simulations were used to reduce the chloro impurity to acceptable levels in a fit-for-purpose flow chemistry solution.
2016-Feb-10

Mitigating the Risk of Coprecipitation of Pinacol during Isolation from Telescoped Miyaura Borylation and Suzuki Couplings Utilizing Boron Pinacol Esters: Use of Modeling for Process Design
A Quality by Design (QbD) approach was used to illustrate the control strategy and provide a maximally flexible process for manufacturing to maintain high purity of the intermediate.
2015-Dec-21

Model-Based Process Control in API Manufacturing: A QbD-vantage!
In this guest webinar, Samrat Muhjerjee, Associate Director at AbbVie, discusses how Quality-by-Design in API synthesis is facilitated by the use of DynoChem models.
2015-Dec-09

Selected highlights at AIChE Annual Meeting 2015
Links to abstracts of DynoChem presentations by Lilly, Abbvie, APC, Merck, GSK, Nalas, Pfizer and Hovione
2015-Nov-26

Mono- and tri-ester hydrogenolysis using tandem catalysis. Scope and mechanism
The scope and mechanism of thermodynamically leveraged ester RC(O)O–R′ bond hydrogenolysis by tandem metal triflate + supported Pd catalysts are investigated both experimentally and theoretically by DFT and energy span analysis.
2015-Nov-26

Model and Experimental Driven Approach to Develop and Innovate Batch & Continuous Process Development for Grignard Reactions
Changi describes a strategy for using experiments and DynoChem kinetic models to develop Grignard reactions for batch and continuous operation, and shares an example where this approach was used to deliver a safe, robust process at commercial scale.
2015-Nov-04

Kinetics Model for Designing Grignard Reactions in Batch or Flow Operations
This paper describes the development of a “fit for use” model for a Grignard reaction, which was used to produce an intermediate compound during the manufacture of API for edivoxetine hydrochloride.
2015-Oct-29

Ensuring Quality Through Understanding Kinetics and Mixing
Slides from webinar on Ensuring Consumption of a Genotoxic Starting Material in API Manufacture through the use of Kinetics and Mixing Studies
2015-Oct-14

Evolution and validation of kinetic motifs using continuous-flow reactors
Chris Hone presents an example of how DynoChem is used for continuous flow reactor (PFR) design from his PhD work in Chemical Process Research and Development at iPRD, University of Leeds.
2015-Oct-07

A Kinetics-Based Approach for the Assignment of Reactivity Purge Factors
The control of mutagenic impurities is of crucial interest to pharmaceutical companies and regulatory agencies alike.
2015-Oct-05

A course on batch process design and analysis using DynoChem
In this guest webinar, Professor Reklaitis presented an example of how DynoChem is used in academia for teaching by members of the Academic Program.
2015-Sep-25

Impurity Profiling, Kinetics, and Representative Sampling from Reaction Slurries.
Adobe Presenter format presentation featuring use of the EasySampler with DynoChem.
2015-Sep-24

Rapid Decision Making Enabled Through Chemical Process Intensification.
Adobe Presenter format presentation featuring applications of DynoChem utilities and models for process intensification.
2015-Sep-24

Modelling Acid-Base Equilibria using DynoChem: Acid-Catalysed Condensation
A case study demonstrating the use of DynoChem to generate better understanding of acid-catalysed reaction from a mechanistic basis and optimization of yield.
2015-Aug-12

Kinetic Modeling Study and Scale-up of Biogas Generation
A case study for scale-up of a batch digester using Michaelis-Menten kinetics.
2015-Aug-12

Development and Scale up of Gas-Liquid Systems Facilitated through Process Modeling
Case studies using DynoChem to develop and scale up gas-liquid systems: pressure swings to dry and degas solvents; solvent evaporation to reduce reaction by-products; vessel characterization and optimization of a biocatalytic oxidation.
2015-Aug-12

Application of Safety by Design Methodology in Evaluating Process Safety for a Duff Reaction Using Predictive Process Simulators
This work presents a Safety by Design (SbD)-driven approach to the evaluation of process safety and reaction modeling that was effective in obtaining enhanced process knowledge and defining a design space for chemical reaction hazards.
2015-Jul-30

Solid–Liquid Suspension in Pilot Plants: Using Engineering Tools to Understand At-Scale Capabilities
To address time lost due to inadequate assessment and understanding of solid suspension issues, empirical studies were conducted at pilot scale using a calcium carbonate and deionized water (DIW) system.
2015-Jul-14

Appearance of a New Hydrated Form during Development: A Case Study in Process and Solid-State Optimization
The appearance of a new solid phase during the development of a small molecule presents significant challenges for optimizing form control during crystallization and mitigating potential delays in development timelines.
2015-Jun-26

Design of Safe Energetic Process Using the Advanced Flow Reactor
Conventional manufacturing of energetic materials includes the use of batch and semi-batch reactors. These methods offer flexibility at the cost of safety, reproducibility and often times higher cost products.
2015-Jun-16

Use of solubility maps to develop robust crystallizations
A case study demonstrating the use of DynoChem and high-throughput experimentation to construct a reliable solubility map for defining and optimizing crystallization process conditions.
2015-Jun-03

Using Data-Rich Experimentation to Enable the Development of Continuous Processes

2015-May-20

IR and NMR Reaction Monitoring Techniques for Nucleophilic Addition Reactions: In Situ Monitoring of the Addition of Benzimidazole to a Pyridinium Salt
This study centers on the use of in situ FTIR spectroscopy and online NMR to study the nucleophilic addition of benzimidazole analogues to an N-methylpyridinium salt. The reaction consists of two stages.
2015-Mar-30

Mechanism of Phosphine Borane Deprotection with Amines: The Effects of Phosphine, Solvent and Amine on Rate and Efficiency
The kinetics of borane transfer from simple tertiary phosphine borane adducts to a wide range of amines have been determined.
2015-Feb-20

Kinetic studies in microreactors – requirements for reliable data and successful reactor scale-up
Slides from DynoChem Guest Webinar by Thorsten Roder of Hochschule Mannheim, held on 19 November 2014
2014-Dec-10

METHOD FOR PREDICTION OF PHARMACEUTICAL SOLUBILITY FOR SOLVENT SELECTION
Presentation at AIChE Annual Meeting 2014 on the Regressed UNIFAC method for solubility prediction
2014-Dec-10

Development of Flow Processes for the Syntheses of N-Aryl Pyrazoles and Diethyl Cyclopropane-cis-1,2-dicarboxylate
N-Aryl pyrazoles were prepared from anilines in a three step telescoped approach. An aniline was diazotized to give the diazonium fluoroborate, followed by reduction with tin(II) chloride to give the corresponding hydrazine.
2014-Nov-20

High cell density cultivation of Pseudomonas putida KT2440 using glucose without the need for oxygen enriched air supply
High Cell Density (HCD) cultivation of bacteria is essential for the majority of industrial processes to achieve high volumetric productivity (g L−1 h−1) of a bioproduct of interest.
2014-Nov-19

Selected highlights and talks featuring DynoChem at AIChE Annual Meeting 2014
List and links to presentations by and of interest to DynoChem users at AIChE 2014, including AbbVie, BMS, GSK, Lilly, Nalas Engineering, Pfizer, Scale-up Systems
2014-Nov-19

Kinetic and Scale-up Investigations of a Michael Addition in Microreactors
Process development using microreactors (PFR) for an exothermic Michael addition is presented using DynoChem tools. This includes consideration of the assumption of ideal plug flow, local mixing at the feed point and heat transfer.
2014-Oct-14

Development of a Continuous Plug Flow Process for Preparation of a Key Intermediate for Brivanib Alaninate
A continuous (PFR) process was developed using both Qr and composition data to mitigate the potential thermal runaway and allow for safer scale-up.
2014-Oct-14

Development of an ammonolysis reaction kinetics model for improved process understanding and parametric flexibility
Development of an ammonolysis reaction kinetics model in Dynochem and use of the model to improve the manufacturing process and define parametric flexibility in the operating space
2014-Sep-17

Development of a Modeling-Based Strategy for the Safe and Effective Scale-up of Highly Energetic Hydrogenation Reactions
A modeling-based strategy is disclosed for identifying reaction conditions for the safe and effective scale-up of highly energetic hydrogenation reactions.
2014-Aug-30

Kinetic and manufacturing evaluations of 2,6-diaminopyrazine-1-oxide (DAPO) production
Development of a DynoChem kinetic model to study starting material decomposition, impurity formation, evaluate manufacturing options, and compare batch vs. continuous operation
2014-Aug-20

In-situ Analyses of Unstable Compounds in Batch and Flow Conditions
In-situ analyses using React-IR were applied to several reactions. Kinetics were fitted using DynoChem.
2014-Jul-31

Development of a modeling-based strategy for the safe and effective scale-up of highly energetic hydrogenation reactions
Development of DynoChem model to take into consideration kinetics, reactor heat transfer capabilities and gas-liquid mass transfer for scale-up of highly energetic hydrogenation reactions
2014-Jul-16

Application of Kinetic Modeling and Competitive Solvent Hydrolysis in the Development of a Highly Selective Hydrolysis of a Nitrile to an Amide
A combination of mechanism-guided experimentation and kinetic modeling was used to optimise a reaction and eliminate the major reaction impurity. The model was then used to check process robustness on a 90 kg scale.
2014-Jul-16

Process Schemes: Building Value into Process Understanding and Engineering Assessments
How Amgen uses process schemes as a living document to communicate among engineers, scientists, management and CMOs; to capture key process parameters, rates, ranges and references; to facilitate engineering assessments and risk assessments
2014-Jul-16

Model Driven Process Design and Development for a Continuous Process
Case study where kinetic models were used to drive process development of a continuous amination
reaction. Kinetic model was first used to optimize the process by minimizing impurity.
Then, to compare PFR and CSTRs wrt process upsets/ disturbances, RTD.
2014-Jul-14

Application of QbD in Continuous Processing: Approach Supported by DynoChem Process Simulation
A methodology based on process simulation using DynoChem was used to develop three consecutive continuous transformations, transfer them to kilogram scale facilities and generate the design space based on the QbD ICH Q8 guidelines
2014-Jun-18

Applicability evaluation of AspenONE and DynoChem for solubility modeling in the pharmaceutical industry
The goal was to select the most appropriate models for prediction of gas-liquid, liquid-liquid and solid-liquid solubilities and to compare the obtained data with experimental data in order to determine the most suitable model for a specific system.
2014-Jun-10

Application of In Situ Raman Spectroscopy To Facilitate Use of Hydrogen Peroxide on Kilogram Scale
The safe implementation of a hydrogen-peroxide-mediated oxidation of a poorly reactive sulfide to the corresponding sulfone is described.
2014-Jun-09

Modelling based approach to process development for the API synthesis hydrogenation step
Franjo Jovic of Pliva presents the design space for an API hydrogenation reaction step defined using DynoChem and model predictions verified with experimental results.
2014-May-21

Applications of DynoChem in Thermal Process Safety
Working with a highly exothermic oxidation reaction, it is shown how a DC model for heat flow / Qr can be created from a few RC1 experiments, to evaluate a parameter space and assure thermal process safety
2014-Mar-20

Application of Kinetic Modeling and Competitive Solvent Hydrolysis in the Development of a Highly Selective Hydrolysis of a Nitrile to an Amide
A combination of mechanism-guided experimentation and kinetic modeling was used to develop a mild, selective, and robust hydroxide-promoted process for conversion of a nitrile to an amide.
2014-Feb-11

Application of DynoChem in the Development of High Cell Density Bacterial Fermentation
Gearoid Duane of UCD shows how DynoChem can be used for process development of fermentations
2014-Jan-15

Predicting 24 and 8 h Adiabatic Decomposition Temperature for Low Temperature Reactions by Kinetic Fitting of Nonisothermal Heat Data from Reaction Calorimeter (RC1e)
A new approach to determine the adiabatic decomposition temperature is presented here, using a combination of nonisothermal heat data and DynoChem kinetic modeling for the low temperature decomposition of a lithiated halogenated aromatic intermediate.
2014-Jan-10

Use of Modeling and Process Analytical Technologies in the Design of a Catalytic Amination Reaction: Understanding Oxygen Sensitivity at the Lab and Manufacturing Scales
An experimental mechanistic study was undertaken to understand the effect of oxygen on the reaction. A reactor model was then used to control dissolved oxygen levels on scale.
2013-Nov-28

DynoChem Applications in a Busy Commercial Plant
Applications: Scale-up of laboratory heat flow data to pilot and production scale to assist validation based on maximum temperature Assumptions: well mixed phases, dosing controlled reaction
2013-Nov-21

Featured DynoChem Papers and Sessions at AIChE Annual Meeting 2013
List of sessions and papers at AIChE 2013 that feature DynoChem and Scale-up Systems. Including Amgen, BMS, Lilly, Nalas Engineering, Pfizer, UCD.
2013-Nov-21

Late Phase Solubility: an Advanced Automated Workflow to Support Crystallization Development
Review of the value of solubility data in late phase chemical development, development of an automated workflow to generate the data, parameter estimation and use of the solubility curves in DynoChem.
2013-Sep-27

Application of DynoChem in CMC Regulatory Support
Ed shows how DynoChem kinetic models can be used to address concerns related to control of genotoxic impurities (for example sulfonate ester) in Pharmaceutical APIs
2013-Sep-25

Application of DynoChem in Process Development and Commercialization
Shane Grosser of Merck shows how they integrated DynoChem into their process development culture, making models easy to use by hundreds of users on a regular basis.
2013-Sep-25

Modeling-based Development of an Enantioselective Hydrogenation Reaction of a Sitagliptine Intermediate
This work presents a quality by design (QbD) driven approach to experiments and DynoChem modeling that was effective in obtaining enhanced process knowledge and defining a design space.
2013-Sep-09

Application of DynoChem Reaction Modeling to Quality by Design
Dan Hallow of BMS describes how DynoChem was used in a QbD approach for commercialization of an API step, especially to control formation of a critical impurity.
2013-Aug-14

Mechanisms of the Thermal and Catalytic Redistributions, Oligomerizations, and Polymerizations of Linear Diborazanes
Linear diborazanes R3N–BH2–NR2–BH3 (R = alkyl or H) are often implicated as key intermediates in the dehydrocoupling/dehydrogenation of amine-boranes to form oligo- and polyaminoboranes.
2013-Aug-13

Model-Based Scale-up and Design Space Determination for a Batch Reactive Distillation with a Dean–Stark Trap
A detailed model of a reactive distillation was developed with water removed via a Dean-Stark trap (liquid-liquid separator) for calculation of Design Space (QbD). Common cause variability and model parameter uncertainty were also accounted for.
2013-Jul-22

Enquiry based learning in chemical engineering curriculum supported by computer aided delivery
Traditional curriculum delivery in higher education has long been considered ineffective in promoting deep learning. Enquiry based learning (EBL) provides an opportunity to develop important professional attributes within the subject-specific content.
2013-Jul-08

Reaction Kinetics of Nucleophilic Substitution in the Synthesis of Moxifloxacin
Describes use of DynoChem alongside experiments at Dr Reddys to identify the possible reaction pathway and the role of base in order to obtain improved yield with significantly reduced levels of impurities.
2013-Feb-21

Introduction of CAPE into an active pharmaceuticals ingredients company
Describes the process, experiences and results at ChemAgis with the training of R&D and Pilot Department professional staff in the use of CAPE software, including DynoChem.
2013-Feb-21

Optimization of the Manufacturing Route to PF-610355 ( 1 ): Synthesis of Intermediate 5
Tertiary carbinamine 5 is an isolated intermediate in the synthesis of a novel, inhaled β-2 adrenoreceptor agonist PF-610355. Process development for the key amide-formation and Ritter reactions, together with reaction understanding studies are discussed.
2013-Feb-05

Optimization of the Manufacturing Route to PF-610355 ( 2 ): Synthesis of the API
PF-610355 is a novel inhaled β-2 adrenoreceptor agonist. Process development of the final intermediate and the API are discussed with emphasis on the control of physical properties and subsequent isolations.
2013-Feb-05

Optimization of the Manufacturing Route to PF-610355 (1): Synthesis of Intermediate 5
Tertiary carbinamine 5 is an isolated intermediate in the synthesis of a novel, inhaled β-2 adrenoreceptor agonist PF-610355. Process development for the key amide-formation and Ritter reactions, together with reaction understanding studies are discussed.
2013-Feb-05

Optimization of the Manufacturing Route to PF-610355 (2): Synthesis of the API
PF-610355 is a novel inhaled β-2 adrenoreceptor agonist. Process development of the final intermediate and the API are discussed with emphasis on the control of physical properties and subsequent isolations.
2013-Feb-05

Selection of an Enantioselective Process for the Preparation of a CGRP Receptor Inhibitor
Two routes to the chiral indazolyl amino ester subunit were developed - either a Rh-catalyzed asymmetric hydrogenation or a biocatalytic process to install the single chiral center. The advantages and disadvantages of each process route are discussed.
2012-Dec-21

Featured DynoChem Papers and Sessions at AIChE Annual Meeting 2012
List of sessions and papers at AIChE 2012 that feature DynoChem and Scale-up Systems. Including BMS, Lilly, Nalas Engineering, Scale-up Systems.
2012-Oct-24

Mechanism of Metal-Free Hydrogen Transfer between Amine−Boranes and Aminoboranes
The kinetics of the metal-free hydrogen transfer from amine–borane Me2NH•BH3 to aminoborane iPr2N═BH2, yielding iPr2NH•BH3 and cyclodiborazane [Me2N-BH2]2 via transient Me2N═BH2, have been investigated in detail
2012-Sep-27

Implementing Quality by Design in Pharmaceutical Salt Selection: A Modeling Approach to Understanding Disproportionation
A mechanistic model based on thermodynamics was built to predict disproportionation.
2012-Aug-24

Development of a Process for the Preparation of Chloromethyl Chlorosulfate
A new and efficient synthesis of chloromethyl chlorosulfate (CMCS) from chloroiodomethane and chlorosulfonic acid is described.
2012-Aug-24

Intermolecular Alkyne Hydroacylation. Mechanistic Insight from the Isolation of the Vinyl Intermediate That Precedes Reductive Elimination
The isolation of the branched alkenyl intermediate that directly precedes reductive elimination of the final α,β-unsaturated ketone product is reported for the hydroacylation reaction between two alkyne.
2012-Jul-26

Drying Process Optimization for an API Solvate Using Heat Transfer Model of an Agitated Filter Dryer
Paper from Abbott, using modified Schlunder model to optimize drying conditions
2012-Jun-29

Computer aided delivery of case-based learning activities in EBL within chemical engineering curriculum
Enquiry Based Learning (EBL) in chemical engineering education provides an opportunity to develop important professional attributes of innovative problem solving, team work, initiative and communication skills within the subject-specific content.
2012-Jun-22

Enquiry-based Learning in Engineering Curriculum: are we preparing graduates ready to face future challenges?
The School initiated a substantial curriculum redesign leading to introduction of an Enquiry Based Learning approach via industrially relevant case studies throughout the curriculum, using industry standard software packages (DynoChem and HYSYS).
2012-Jun-19

Kinetic and Mechanistic Insight into the Thermodynamic Degradation of Saxagliptin
Kinetic and Mechanistic Insight into the Thermodynamic Degradation of Saxagliptin
2012-Apr-11

ReactNMR and ReactIR as Reaction Monitoring and Mechanistic Elucidation tools
ReactNMR and ReactIR as Reaction Monitoring and Mechanistic Elucidation tools
2012-Apr-11

Modeling-Based Approach Towards Quality by Design (QbD) for the Ibipinabant API Step
Modeling-Based Approach Towards Quality by Design (QbD) for the Ibipinabant API Step
2012-Apr-11

Development of a Practical Synthesis of a Pyrazolopyridinone-Based p38 MAP Kinase Inhibitor
Development of a Practical Synthesis of a Pyrazolopyridinone-Based p38 MAP Kinase Inhibitor
2012-Apr-11

Understanding and Control of Dimethyl Sulfate in a Manufacturing Process: Kinetic Modeling of a Fischer Esterification Catalyzed by H2SO4
Understanding and Control of Dimethyl Sulfate (sulfonate ester formation) in a Manufacturing Process: Kinetic Modeling of a Fischer Esterification Catalyzed by H2SO4. Control of genotoxic impurities.
2012-Apr-04

Kinetic Understanding Using NMR Reaction Profiling
Kinetic Understanding Using NMR Reaction Profiling
2012-Apr-04

Lean Filtration: Approaches for the Estimation of Cake Properties
Lean Filtration: Approaches for the Estimation of Cake Properties
2012-Apr-04

Modeling, Screening and PAT: The Development of a Pharmaceutical Crystallization
Modeling, Screening and PAT: The Development of a Pharmaceutical Crystallization
2012-Apr-04

Safe, Convenient ortho-Claisen Thermal Rearrangement Using a Flow Reactor
Presents a process that utilized a tube reactor to make 80 g of an early phase intermediate in a short time while mitigating the potential chemistry hazards. Continuous. PFR.
2012-Apr-04

Use of DynoChem in Process Development
Presentation of how DynoChem has been used in process development at Pfizer
2012-Feb-07

Development of a Generic Mechanism for the Dehydrocoupling of Amine-Boranes: A Stoichiometric, Catalytic, and Kinetic Study of H3B·NMe2H Using the [Rh(PCy3)2]+ Fragment
The multistage Rh-catalyzed dehydrocoupling of the secondary amine-borane H3B•NMe2H, to give the cyclic amino-borane [H2BNMe2]2, has been explored using catalysts based upon cationic [Rh(PCy3)2]+ (Cy = cyclo-C6H11)
2012-Jan-19

Kinetic Modeling and Optimization of Operating Parameters for Transvinylation of Lauric Acid
The kinetic parameters and the thermodynamic parameters of the transvinylation of lauric acid were estimated using DynoChem. The optimum operating parameters were then predicted using the model and verified by performing the corresponding experiments.
2012-Jan-04

ReactNMR and ReactIR as Reaction Monitoring and Mechanistic Elucidation Tools: The NCS Mediated Cascade Reaction of α-Thioamides to α-Thio-β-chloroacrylamides
On-flow ReactIR and 1H NMR reaction monitoring, coupled with in situ intermediate characterization, was used to aid in the mechanistic elucidation of the N-chlorosuccinimide mediated transformation of an α-thioamide.
2011-Oct-26

AIChE 2011 Annual Meeting: Papers by and of interest to DynoChem users
AIChE 2011 Annual Meeting: Papers by and of interest to DynoChem users
2011-Oct-11

Discovery of a Novel, Efficient, and Scalable Route to Bendamustine Hydrochloride: The API in Treanda
Process Research and Development activities leading to a new and efficient route to bendamustine hydrochloride, the active ingredient in Treanda, a treatment for blood cancers, are disclosed.
2011-Aug-13

Model-Guided Design Space Development for a Drug Substance Manufacturing Process
An Example of Utilizing Mechanistic and Empirical Modeling in Quality by Design
2011-Jul-26

Crystallization Process Improvement Driven by DynoChem Process Modeling
Crystallization Process Improvement Driven by DynoChem Process Modeling
2011-Jul-14

America’s Top Modelers: Pharmaceutical Manufacturing
America’s Top Modelers: Accelerating Pharma Process Development in Pharmaceutical Manufacturing
2011-Jun-01

A Data Driven Model Based Approach to Scale up of Hydrogenation Reactions in the API Industry
A Data Driven Model Based Approach to Scale up of Hydrogenation Reactions in the API Industry
2011-May-30

Applications in Kilo Lab Flow Chemistry and Scale-up
Includes examples of modeling reactions in a PFR and centrifugation.
2011-May-30

Scaling Up and Plant-to-Plant Transfer of Safety Data for an Exothermic Reaction
Scaling Up and Plant-to-Plant Transfer of Safety Data for an Exothermic Reaction. Calorimetry. Gas evolution. Qr. Rc1, ARC.
2011-May-30

Modeling Solid-Liquid Separations: Fine-tuning the Filtration Model
Modeling Solid-Liquid Separations: Fine-tuning the Filtration Model
2011-May-30

Kinetics of a SnAr Reaction
Kinetics of a SnAr Reaction
2011-May-30

Process Model = Process Understanding?
Process Model = Process Understanding?
2011-May-30

Thermal Scale-up – Vessel Characterization and Reaction Modelling with DynoChem
Thermal Scale-up – Vessel Characterization and Reaction Modelling with DynoChem
2011-May-30

Models, Mass Balance, and Analytical Data
Models, Mass Balance, and Analytical Data
2011-May-30

Reaction Kinetics as a tool to underpin Control Strategy
Reaction Kinetics as a tool to underpin Control Strategy
2011-May-30

Process analysis of the conversion of styrene to biomass and medium chain length polyhydroxyalkanoate in a two-phase bioreactor
Process analysis of the conversion of styrene to biomass and medium chain length polyhydroxyalkanoate in a two-phase bioreactor
2011-May-18

Abstracts and Program for DynoChem User Meeting London
Abstracts and Program for DynoChem User Meeting London
2011-May-18

America’s Top Modelers: PharmaQbD site
America’s Top Modelers: Accelerating Pharma Process Development on PharmaQbD site
2011-May-13

DynoChem Modeling for API Process Development: Early Stage Linking of Laboratory to At-Scale Performance
DynoChem Modeling for API Process Development: Early Stage Linking of Laboratory to At-Scale Performance
2011-May-11

Applications of the Simple Filtration and Centrifugation Tool
Applications of the Simple Filtration and Centrifugation Tool
2011-May-11

Using DynoChem to Inform Experimental Design of Batch Crystallization: Case Studies in Scoping, Optimization, and Robustness
Using DynoChem to Inform Experimental Design of Batch Crystallization: Case Studies in Scoping, Optimization, and Robustness
2011-May-11

Modelling Small Molecule Synergistic Solubility Behavior
Modelling Small Molecule Synergistic Solubility Behavior
2011-May-11

Pilot Scale Design and Continuous Manufacture of Novel Explosives Using Kinetic Modelling
Pilot Scale Design and Continuous Manufacture of Novel Explosives Using Kinetic Modelling
2011-May-11

Abstracts and Program for DynoChem User Meeting Chicago
Abstracts and Program for DynoChem User Meeting Chicago
2011-May-10

Development of Kinetic Model and Process Prediction
Development of Kinetic Model and Process Prediction
2011-Apr-28

Scale Up Perspectives in Pharmaceutical Industry
Scale Up Perspectives in Pharmaceutical Industry
2011-Apr-28

Kinetic Model Development for Reversible Reactions
Kinetic Model Development for Reversible Reactions
2011-Apr-28

Accelerate Process Development and Scale-up using Process Modeling
Accelerate Process Development and Scale-up using Process Modeling
2011-Apr-28

Abstracts and Program for DynoChem User Meeting Mumbai
Abstracts and Program for DynoChem User Meeting Mumbai
2011-Apr-27

Genotoxic Impurities: Strategies for Identification and Control
Modeling of reactions that can produce genotoxic impurities; comparison of model results with experimental data. Using the model to indicate the risk associated with using certain reagents. Work completed in PQRI collaborative project.
2011-Mar-29

An Example of Utilizing Mechanistic and Empirical Modeling in Quality by Design
An Example of Utilizing Mechanistic and Empirical Modeling in Quality by Design
2010-Nov-19

A Mechanistic Insight into a Simple C−N Bond Formation via SN2 Displacement: A Synergistic Kinetics and Design of Experiment Approach
A Mechanistic Insight into a Simple C−N Bond Formation via SN2 Displacement: A Synergistic Kinetics and Design of Experiment Approach
2010-Oct-04

AIChE 2010 Annual Meeting: Papers by and of interest to DynoChem users
AIChE 2010 Annual Meeting: Papers by and of interest to DynoChem users
2010-Sep-15

A Detailed Study of Sulfonate Ester Formation and Solvolysis Reaction Rates and Application toward Establishing Sulfonate Ester Control in Pharmaceutical Manufacturing Processes
A Detailed Study of Sulfonate Ester Formation and Solvolysis Reaction Rates and Application toward Establishing Sulfonate Ester Control in Pharmaceutical Manufacturing Processes. From PQRI project on genotoxic impurities.
2010-Mar-31

Efficient Synthesis of 8-Oxa-3-aza-bicyclo[3.2.1]octane Hydrochloride
Efficient Synthesis of 8-Oxa-3-aza-bicyclo[3.2.1]octane Hydrochloride
2010-Feb-28

Up-front Thinking to Design a Better Lab Scale DoE
Up-front Thinking to Design a Better Lab Scale DoE
2009-Nov-01

Use of Mechanistic Models to Develop Design Spaces for Drug Substance Production
Use of Mechanistic Models to Develop Design Spaces for Drug Substance Production
2009-Nov-01

QbD Approach to Crystallization Process Design using Process Modeling
QbD Approach to Crystallization Process Design using Process Modeling
2009-Oct-01

Presentations by and of interest to DynoChem users: ACT, AAPS and AIChE 2009
Presentations by and of interest to DynoChem users: ACT, AAPS and AIChE 2010
2009-Sep-01

Feasibility study for a passive trip system to prevent a runaway reaction in a batch reactor
Feasibility study for a passive trip system to prevent a runaway reaction in a batch reactor
2009-Aug-31

Quality by design (QbD) for drug substance scale-up
Quality by design (QbD) for drug substance scale-up
2009-Jul-01

Highly efficient asymmetric synthesis of Sitagliptin
Highly efficient asymmetric synthesis of Sitagliptin
2009-Jun-01

All abstracts: DynoChem User Group Meeting 2009
All abstracts: DynoChem User Group Meeting 2010
2009-May-01

All distributable presentations: DynoChem User Group Meeting 2009
Including Abbott, Amgen, AstraZeneca, Chemagis, GSK, Lilly, Merck, Pfizer, Wyeth
2009-May-01

Practical Insight on New Model Development: Filtration and Centrifugation
Practical Insight on New Model Development: Filtration and Centrifugation
2009-May-01

DynoChem Applications in Abbott's Process Safety Laboratory
DynoChem Applications in Abbott's Process Safety Laboratory. Calorimetry. ARC, Rc1, Qr, Hydrogenation, UA.
2009-May-01

Practical aspects of distillation modeling in DynoChem
Practical aspects of distillation modeling in DynoChem
2009-May-01

Why Study a Synthetically Useless Reaction? - Unravelling Sulphonate Ester Formation using DynoChem
Unravelling Sulphonate Ester (Sulfonate Ester) Formation using DynoChem. From PQRI project on genotoxic impurities.
2009-May-01

Optimization and Scale Up of chemical reaction during an API project development
Optimization and Scale Up of chemical reaction during an API project development
2009-May-01

An Example from GSK's Design for Manufacture Initiative: Use of Dynochem in Conjunction with Lab and Pilot Scale Data to Advance Process Understanding
An Example from GSK's Design for Manufacture Initiative: Use of Dynochem in Conjunction with Lab and Pilot Scale Data to Advance Process Understanding
2009-May-01

Pilot Plant Unit Operations Modeling as a Process Scale Tool
Pilot Plant Unit Operations Modeling as a Process Scale Tool
2009-May-01

Roles of mechanistic and empirical modeling / DOE in achieving Quality by Design
Roles of mechanistic and empirical modeling / DOE in achieving Quality by Design
2009-May-01

Using DynoChem to Scale Up Data from Various Calorimeters
Using DynoChem to Scale Up Data from Various Calorimeters
2009-May-01

Development of a high performance, company specific DynoChem front-end
Development of a high performance, company specific DynoChem front-end
2009-May-01

How Process Safety and Environmental lab can guide Process Development
How Process Safety and Environmental lab can guide Process Development
2009-May-01

Lean and green, the value of API process design
Lean and green, the value of API process design
2009-May-01

DynoChem Modelling of 3 Continuous Stirred Tank Reactors
DynoChem Modelling of 3 Continuous Stirred Tank Reactors
2009-May-01

Modeling is the Easy Part! : Getting the right data and getting the data right is the challenging part!
Modeling is the Easy Part! : Getting the right data and getting the data right is the challenging part!
2009-May-01

Using DynoChem to determine a suitable sampling endpoint for reaction analysis in a DoE
Using DynoChem to determine a suitable sampling endpoint for reaction analysis in a DoE
2009-May-01

Reaction kinetics and optimization of the copper-catalyzed oxidation of ApoA-1M
This paper summarizes the development of an optimized Cu(II)-catalyzed oxidation process for the dimer formation of ApoA-1M, the protein component of an HDL mimic with potential efficacy in atherosclerotic plaque reduction.
2009-Mar-05

N,N′-Carbonyldiimidazole-Mediated Amide Coupling: Significant Rate Enhancement Achieved by Acid Catalysis with Imidazole·HCl
Over a series of 10 aromatic amines we show the rate of CDI mediated amidation to be significantly enhanced upon introduction of imidazole·HCl as a proton source for acid catalysis.
2008-Dec-05

N,N'-Carbonyldiimidazole-mediated Amide Coupling: Significant rate enhancement achieved by acid catalysis with Imidazole.HCl
N,N'-Carbonyldiimidazole-mediated Amide Coupling: Significant rate enhancement achieved by acid catalysis with Imidazole.HCl
2008-Dec-01

Data-Mining and Modeling of a Centrifuge
Data-Mining and Modeling of a Centrifuge
2008-Nov-01

The Design and Scale-up of an API Crystallization: Process Understanding Supported by Modeling to Achieve Consistency
The Design and Scale-up of an API Crystallization: Process Understanding Supported by Modeling to Achieve Consistency
2008-Nov-01

An Example from GSK's Design for Manufacture Initiative: Use of Dynochem In Conjunction with Lab and Pilot Scale Data to Advance Process Understanding
An Example from GSK's Design for Manufacture Initiative: Use of Dynochem In Conjunction with Lab and Pilot Scale Data to Advance Process Understanding
2008-Nov-01

Process Modeling Based Approach towards Quality by Design for An API Synthetic Step
Process Modeling Based Approach towards Quality by Design for An API Synthetic Step
2008-Nov-01

Use of In-Line FTIR for the Kinetic Study of the Reaction and Degradation of Propylene Oxide In the Synthesis of a Pharmaceutical Intermediate
Use of In-Line FTIR for the Kinetic Study of the Reaction and Degradation of Propylene Oxide In the Synthesis of a Pharmaceutical Intermediate
2008-Nov-01

Understanding the Impact of Magnesium to Grignard Reaction Kinetic through on-Line Monitoring
Understanding the Impact of Magnesium to Grignard Reaction Kinetic through on-Line Monitoring
2008-Nov-01

Integration of PAT for the Development and Scale-up of a Hydrogenolysis Reaction
Integration of PAT for the Development and Scale-up of a Hydrogenolysis Reaction
2008-Nov-01

An Application of Reaction Engineering and Modeling In Quality by Design
An Application of Reaction Engineering and Modeling In Quality by Design
2008-Nov-01

Optimization of API Drying Via Hemi-Solvate Conversion Kinetics
Optimization of API Drying Via Hemi-Solvate Conversion Kinetics
2008-Nov-01

Quality by Design and the Role of Mechanistic Modelling
Quality by Design and the Role of Mechanistic Modelling
2008-Oct-08

A catalyzed and highly selective ester reduction in the synthesis of an N-Acylpyrrolidine: Safe design through reaction calorimetry and modeling
A catalyzed and highly selective ester reduction in the synthesis of an N-Acylpyrrolidine: Safe design through reaction calorimetry and modeling
2008-Oct-01

Process Safety Testing and Process Modeling in the PSL Using DynoChem
Process Safety Testing and Process Modeling in the PSL Using DynoChem. Calorimetry. ARC, Rc1, Qr, Hydrogenation.
2008-Oct-01

Scale-up of Safety Data using Dynochem
Scale-up of Safety Data using Dynochem. Calorimetry. Gas evolution. Qr. Rc1, Omnical, ARC.
2008-Oct-01

Overview of DynoChem for safety applications
Overview of DynoChem for safety applications
2008-Oct-01

Green chemistry using continuous distillation to cut solvent usage
Green chemistry using continuous distillation to cut solvent usage
2008-Jun-08

Modeling-Based Approach towards On-Scale Implementation of a Methanethiol-Emitting Reaction
Modeling-Based Approach towards On-Scale Implementation of a Methanethiol-Emitting Reaction
2008-Mar-08

Application of mechanistic thinking to create process understanding and support QbD in pharmaceutical process development and scale-up
Application of mechanistic thinking to create process understanding and support QbD in pharmaceutical process development and scale-up
2008-Feb-01

Application of mechanistic thinking to create process understanding and support QbD in pharmaceutical process development and scale-up
Application of mechanistic thinking to create process understanding and support QbD in pharmaceutical process development and scale-up
2008-Feb-01

Development of a scalable synthesis of GSK183390A, a PPAR alpha / gamma agonist
Development of a scalable synthesis of GSK183390A, a PPAR alpha / gamma agonist
2007-Nov-01

Application of Modeling in a Qbd Context
Application of Modeling in a Qbd Context
2007-Nov-01

Modeling Based Approach towards on-Scale Implementation of a Methanethiol Emitting Reaction
Modeling Based Approach towards on-Scale Implementation of a Methanethiol Emitting Reaction
2007-Nov-01

Potential of S88, Batchml and Other Standards in Streamlining Process Modeling
Potential of S88, Batchml and Other Standards in Streamlining Process Modeling
2007-Nov-01

Modeling challenges in process development
Modeling challenges in process development
2007-Jun-01

Optimising reaction performance in the pharmaceutical industry by monitoring with NMR
Optimising reaction performance in the pharmaceutical industry by monitoring with NMR
2007-May-01

All abstracts: DynoChem User Group Meeting 2007
Including AstraZeneca, BMS, Chemagis, Dow, GSK, Lilly, Makhteshim, Merck, Monsanto, P&G, Pfizer, Rohm and Haas
2007-May-01

All distributable presentations: DynoChem User Group Meeting 2007
Including AstraZeneca, BMS, Chemagis, Dow, GSK, J&J, Lilly, Makhteshim, Merck, Monsanto, P&G, Pfizer, Rohm and Haas
2007-May-01

Application of DynoChem to kinetics in the laboratory and pilot plant.
Application of DynoChem to kinetics in the laboratory and pilot plant.
2007-May-01

Redesign and scale-up of an API crystallisation process
Redesign and scale-up of an API crystallisation process
2007-May-01

Modeling based approach towards on-scale implementation of a methanethiol emitting reaction
Modeling based approach towards on-scale implementation of a methanethiol emitting reaction
2007-May-01

Using DynoChem to reduce batch cycle time in a gas-liquid reactor and commission a new unit.
Using DynoChem to reduce batch cycle time in a gas-liquid reactor and commission a new unit.
2007-May-01

Optimizing a multiphase reaction using DynoChem
Optimizing a multiphase reaction using DynoChem
2007-May-01

Modeling and optimizing adiabatic multiphase, multisolid reaction systems with DynoChem
Modeling and optimizing adiabatic multiphase, multisolid reaction systems with DynoChem
2007-May-01

Scale-up optimization using simulation experiments.
Scale-up optimization using simulation experiments.
2007-May-01

GSK approach to enhancing process understanding using DynoChem: reaction kinetics examples
GSK approach to enhancing process understanding using DynoChem: reaction kinetics examples
2007-May-01

A case study of data-driven and model-based scaleup approach for API process development
A case study of data-driven and model-based scaleup approach for API process development
2007-May-01

Combined Experimental and Modeling Study of a Crystallization-Induced Dynamic Resolution
Combined Experimental and Modeling Study of a Crystallization-Induced Dynamic Resolution
2007-May-01

Exploitation of Crystallisation Analysis Tools in DynoChem to Predict Scale-Up
Exploitation of Crystallisation Analysis Tools in DynoChem to Predict Scale-Up
2007-May-01

Facilitating late stage development through integrated process modeling
Facilitating late stage development through integrated process modeling
2007-May-01

Discovery and development of a novel asymmetric hydrogenation of an unprotected enamine in the synthesis of Januvia: process improvements via mechanistic insight.
Discovery and development of a novel asymmetric hydrogenation of an unprotected enamine in the synthesis of Januvia: process improvements via mechanistic insight.
2007-May-01

Scale-up from RC1 and ARC safety tests using DynoChem
Scale-up from RC1 and ARC safety tests using DynoChem. Calorimetry. Gas evolution. Qr. Rc1, Omnical, ARC.
2007-May-01

Comparative evaluation of commercial software for kinetic parameter estimation.
Comparative evaluation of commercial software for kinetic parameter estimation.
2007-May-01

DynoChem and homogeneous mixing: an example
DynoChem and homogeneous mixing: an example
2007-May-01

DynoChem case studies in the safety lab
DynoChem case studies in the safety lab. Calorimetry. ARC, Rc1, Qr, kinetics.
2007-May-01

A kinetic investigation into the removal of carbobenxyloxy group from protected amines via hydrogenolysis reaction
A kinetic investigation into the removal of carbobenxyloxy group from protected amines via hydrogenolysis reaction
2007-Apr-01

Screening Adiabatic calorimetry: Simulation phi=1 in glass test cells by increasing the concentration
Screening Adiabatic calorimetry: Simulation phi=1 in glass test cells by increasing the concentration
2006-Jul-01

Emerging Technologies Supporting Chemical Process R&D and Their Increasing Impact on Productivity in the Pharmaceutical Industry
Review of parallel experiments (DoE), reaction kinetic modelling, kinetic analysis, QbD (design space) and new technologies (e.g. continuous reactions)
2006-May-27

Does Manufacturing in the Pharmaceutical Industry Lag Far Behind Potato Chip Makers?
Does Manufacturing in the Pharmaceutical Industry Lag Far Behind Potato Chip Makers?
2005-Dec-01

Modeling and Reactor Design for a highly Exothermic Reaction System
To identify safe operating conditions, a three step kinetic rate expression is postulated. The fitted model is used to select the best reactor configuration. Validation by successfully running both glass-plant and pilot plant scale batches.
2005-Nov-01

Modeling Fouling Effects in LDPE Tubular Polymerization Reactors. 3. Computational Fluid Dynamics Analysis of a Reacting Zone
Modeling Fouling Effects in LDPE Tubular Polymerization Reactors. 3. Computational Fluid Dynamics Analysis of a Reacting Zone
2005-Feb-28

Development of an Electrical Resistance Tomography Reactor for Pharmaceutical Processes
A review of tomography systems suitable for industrial implementation and design considerations for tomographic sensors has allowed the design of an ERT sensor compatible with stringent process requirements.
2005-Feb-01

Application of Process Modelling Tools in the Scale-Up of Pharmaceutical Crystallisation Processes
Application of Process Modelling Tools in the Scale-Up of Pharmaceutical Crystallisation Processes
2004-Nov-01

Identification of New Catalysts to Promote Imidazolide Couplings and Optimisation of Reaction Conditions Using Kinetic Modelling
Identification of New Catalysts to Promote Imidazolide Couplings and Optimisation of Reaction Conditions Using Kinetic Modelling
2004-Oct-01

The role of CAPE in the development of pharmaceutical products
The role of CAPE in the development of pharmaceutical products
2003-Dec-31

Scale-up of homogeneous and heterogeneous reaction systems based on kinetic modelling and RC1 data in DynoChem
Scale-up of homogeneous and heterogeneous reaction systems based on kinetic modelling and RC1 data in DynoChem
2003-Sep-01

FBRM-based strategies for the control of particle size in APIs
FBRM-based strategies for the control of particle size in APIs
2003-Jun-01

Modelling Drug Release from Multi-layered Compacts with Potential for Zero-order Release Kinetics
Modelling Drug Release from Multi-layered Compacts with Potential for Zero-order Release Kinetics
2003-Jun-01

Characterisation of the scalability of hydrogenation reactions
Characterisation of the scalability of hydrogenation reactions
2002-Sep-01

Dynamic Modelling for Batch Process Simulation: A Case Study and Software Tool Development
Abstract. Importance and complexity of multiphase batch processes and their rate behavior. Example batch reaction. Value of modeling and dynamic simulation. History / origin of DynoChem and the Process Scheme in Syngenta / Zeneca / ICI.
2002-Jun-01

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