Coarse grain model of a polyethylene glycol (PEG400) component of a polymer-based drug formulation. Model was created with Materials Studio DPD (dissipative particle dynamics).
Image taken from case study: Near Molecular Resolution for Drug Formulation Studies
Shelf life
Understanding how to control the shelf life of a new product can be the difference between product success and failure. However, because of the many factors that affect it, shelf life is not a property that is easy to predict; but, waiting to see if failure occurs is not an option. Accelrys modeling and simulation software, as well as its Contract Research & Scientific Consulting Services, can help with understanding many of the properties and processes that affect a product's shelf life.
Component Miscibility
Deterioration of a product can occur when incompatible components in the formulation separate out over time. Accelrys modeling tools, such as Amorphous Cell, Forcite Plus, Blends and Synthia, can be used to predict the compatibility of components in your formulation.
Related Software and Services:
- Materials Studio Amorphous Cell - comprehensive set of model construction, simulation, and analysis tools for predicting properties of amorphous systems
- Materials Studio Forcite Plus - classical simulation, molecular dynamics and analysis tools
- Materials Studio Blends - used to predict the miscibility behavior of solvent and polymer systems and to give a good indication of the stability of these systems in bulk manufacturing processes
- Materials Studio Synthia - calculates polymer properties using advanced Quantitative Structure-Property Relationships
- Contract Research & Scientific Consulting Services - through access to our full suite of modeling and simulation software, experts at Accelrys can help you with your component miscibility studies
Related Case Study:
Molecular Modeling Studies of Polymeric Transdermal Adhesives: Structure and Transport Mechanisms
Stability of Formulations
Predicting formulation stability requires very long time scales. How formulations behave at short timescales gives you insight into what may happen at later times. Accelrys’ mesoscale modeling tools, DPD, MesoDyn, and MesoProp allow you to examine issues such as micelle formation and aggregation under differing process conditions, giving you insight into the behavior of your formulations.
Related Software and Services:
- Materials Studio DPD - mesoscale simulation program
- Materials Studio MesoDyn - dynamic simulation method
- Materials Studio MesoProp - predict the bulk properties of multicomponent nanostructured materials systems
- Contract Research & Scientific Consulting Services - through access to our full suite of modeling and simulation software, experts at Accelrys can help you predict the stability of formulations
Related Case Study:
Near Molecular Resolution for Drug Formulation Studies
Lifetime Prediction
QSAR tools enable you to build predictive models relating molecular or formulation properties to experimental data such as product shelf life. The generated models are a powerful, quick, and effective way to screen new compounds or formulations that have the required performance.
- 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
- Contract Research & Scientific Consulting Services - get focused results by working with the Accelrys Contract Research team to define applied research activities that are carried out by our experts, who will collaborate closely with you
Product Crystallization
The ability to predict whether a product will be stable over time or whether elements will begin to crystallize out can save months of time and effort in a research project. Predicting the compatibility of components in a coating can help to understand how those components will behave over longer time scales. Accelrys solutions can help you tune the morphology of a formulation and examine the dynamics of the formulation.
Related Software and Services:
- Materials Studio Amorphous Cell - comprehensive set of model construction, simulation, and analysis tools for predicting properties of amorphous systems
- Materials Studio Forcite Plus - classical simulation, molecular dynamics and analysis tools
- Materials Studio DPD - mesoscale simulation program
- Materials Studio MesoDyn - dynamic simulation method
- Contract Research & Scientific Consulting Services - the Contract Research team worked closely with several companies to elucidate why their products were crystallizing in formulation; the component which triggered the crystallization was replaced with a series of candidate molecules and these were ranked according to their effectiveness in preventing this behavior
Bibliography: Shelf Life
- “Computer simulations of shampoos, cremes, and detergents”, S Gwendolyn Schulz, H Kuhn, Personal Care, 2004, January.
- T. Spyriouni and C. Vergelati, Macromolecules, 2001, 34, 5306 .
- Jacobson, S. H., "Molecular Modeling Studies of Polymeric Transdermal Adhesives: Structure and Transport Mechanisms", Pharmaceutical Technology, 1999, September, 122-130.
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