DynoChem

Delivering productivity and QbD in process development

Historically, there has been an over-reliance on experimentation and trial and error as a means of process development and scale-up. Given the impact on development timescales and costs, both manufacturers and regulators are seeking to adopt better solutions in this area.

DynoChem is the first and only software tool that genuinely supports the development of process understanding at both a project and wider organization level. We provide a framework in which both chemists and engineers can apply the scientific method, using modeling and simulation alongside experiments, developing more robust processes quickly and achieving quality by design (QbD). That understanding can be shared easily with colleagues in development, the pilot plant, technology transfer, technical operations and manufacturing.

Features

• Library of 180 templates for quick start on API synthesis projects, using familiar Microsoft Excel environment. Users can create additional templates and share these with colleagues as required.
• Additional content and advice on experimental design, methods and data requirements and data interpretation.
• Applicable to all work-up and isolation operations (not just reactions), from a single software environment.
• Easy handling of multi-phase / heterogeneous systems, phase changes, phase transfers.
• Lab reactor templates for equipment from all major vendors (e.g. Endeavor, Omnical, Mettler-Toledo, HEL, Buchi).
• Vessel assessment and characterization tools for small and large scale batch reactors.
• Ability to use shortcut (e.g. agitation, heat balance) or fuller scale-up workflows (e.g. with kinetic model).
• Physical property data focused on common solvents; T-xy diagrams and azeotropes; solubility regression.
• Simulate and predict process profiles and responses; easily change factors and profiles and see the effects.
• Fit model parameters to multiple experiments, at different temperatures, with multiple responses.
• Find optimum combination of factor settings to achieve a process goal.
• Tight integration with everyday MS Office tools, especially Microsoft Office Excel and Word.
• Link to Batch Plus®, contains DIPPR for physical properties; works with @Risk for stochastic simulations.
• Self-training module to facilitate uptake by new users.
• User support from reaction engineers with experience of hundreds of reaction steps.
• Access to website Users Area containing on-line Library, knowledge base and training webinars and Users discussion group at Google.
• Responsive development programme with regular upgrades and addition of models to website Users Area.

New QbD features in DynoChem 2008

• Map a multivariate design space, driving DynoChem from Excel
• Quantify the effects of uncertainty in fitted parameters on model predictions
• Assess whether factors (process parameters) are critical to quality
• Capture QbD results automatically in Excel for reporting purposes
• Templates for Filtration and Centrifugation operations; Solvent swap using NRTL
• New tools for quick navigation
• Improved COM interfaces for automated simulation and creating custom in-company templates
• Full set of features on Windows Vista and Office 2007.

A fully functional trial copy of DynoChem is available on request.

Request trial copy

"I have made more progress using DynoChem for the last 3 days than I have all year in solving the problems with this reaction." - DynoChem User.

DynoChem users and applications

Chemical development engineers

Reduce number of experiments, amount of time and material required for reaction development and optimisation. Assess and characterize equipment; look up physical properties; identify steps that have safety issues, are yield-limiting or impurity-forming, build predictive models, determine acceptable operating window / design space; anticipate and optimise process robustness on scale; take account of both chemical and equipment-related factors.

Process development chemists

Create models directly from your data, get a feel for reaction profiles and effects of equivalents and temperature. Fit parameters, distinguish reaction mechanisms and find optimum conditions quickly.

Safety labs

Predict safe feed times for dosing-controlled reactions from Qr profiles and gas evolution rates; find conditions to make reactions dosing-controlled; leverage process development insight from Qr and IR data; include DynoChem report as appendix in safety report.

Statistical scientists

Explore and map factor space using a mechanistic model alongside statistical DOE tools. Take account of model uncertainty and lack of fit when overlapping responses and defining design spaces. Suggest where additional experiments would reduce uncertainty. Select factors for studies so that design space will be scalable.

Plant/Technical Operations engineers

Perform process fit, heat transfer and agitation calculations; determine distillation pressures, temperatures, solvent requirements and times; reduce drying times; use models from earlier development for smooth technology transfer.

Plant chemists and engineers

Anticipate 'spoilers' due to equipment limitations; use lab data to assist with validation, troubleshooting and optimisation projects.

Crystallisation specialists

Regress solubility data; assess vessels and mixing; simulate all types of crystallisation; fit growth kinetics to concentration data; predict and control supersaturation profiles; interpret and model size distribution data.