Reformulation

Formulations in the home and personal care sector are complex and contain multiple ingredients. Substituting ingredients, or changing the levels of ingredients, will impact the efficacy of the formulation and the cost of the formulations. Accelrys offers a range of tools that can help in formulation.

Design of Experiment

As ingredients are added to a formulation, the design space increases exponentially. Accelrys' Contract Research & Scientific Consulting Services - can help in designing the most effective way of sampling from formulation space using design of experiment algorithms.

Building Models

Accelrys QSAR software tools enable you to build predictive models based on existing data using advanced correlative techniques, such as GFA and Neural Networks. The models can be used to screen in-silico formulations for the best performing, making optimal use and re-use of the experimental data. In addition, model building tools in the Pipeline Pilot environment allow you to differentiate between changes in ingredient levels and in operating conditions when building SAR models.

Related Software and Services:

Accelrys' QSAR Modeling Software:
- Materials Studio QSAR - genetic function algorithms for building QSARs
- Materials Studio QSAR Plus: genetic function algorithms for building QSARs , as well as neural networks model building and accurate quantum mechanical descriptors
- Discovery Studio QSAR: easy access to the hundreds of molecular descriptors, proven in biological systems to correlate with activity
- Tsar - desktop QSAR, property prediction, and statistical analysis tools
SciTegic Pipeline Pilot Modeling Component Collection: a comprehensive suite of learning and data modeling tools, statistical filters, and clustering components optimized for large real-world data sets
Contract Research & Scientific Consulting Services - through Contract Research and Scientific Consulting Services, all the best- of-breed Accelrys tools are applied to your unique research questions.

Formulation Optimization

When designing or optimizing a formulation there is always a trade-off against multiple performance criteria, such as cost, processing time, environmental concerns, and product effectiveness. Multi-objective methods, such as Pareto optimization, can help you generate and visualize the trade-off formulation curves.

Related Software and Services:

Discovery Studio QSAR and Library Design: easy access to the hundreds of molecular descriptors, as well as Pareto Optimization methods that allow you to maximize multiple properties simultaneously using
Contract Research & Scientific Consulting Services - in one example, the Accelrys Contract Research team helped a customer obtain insights into why their active component was not reaching the target when delivered at high concentrations, yet was performing well when applied at lower concentrations; this apparently contradictory experimental behavior was explained by simulating the morphology of the different solutions; guidelines where provided on how to improve the delivery

Physical Insight

Simulation can be used to evaluate the effect of changing formulation on the texture and the properties of a material. For example, changing surfactant chain length affects properties such as surface tension in surfactant, oil, water systems. Accelrys' mesoscale modeling tools, Materials Studio DPD and MesoDyn, can be used to quickly evaluate the effects of changing ingredients on the texture of a formulation. Complex formulations have been studied through collaborative engagements with the Accelrys Contract Research & Scientific Consulting Services group.

Bibliography: Reformulate Faster

R. D. Groot and T. J. Madden, J. Chem. Phys. 108, 8713 (1998).