Molecular modeling and physico-chemical properties

You want to anticipate development difficulties related to the safety of your products and chemical reactions, when the substance has not yet been synthesised, or in a substitution approach, for example. You must reduce or complete experimental tests to characterize hazards for regulatory purpose or to overcome specific difficulties linked to the cost of the substance, its stability, etc.

Ineris proposes predictive in silico methods and models to identify, prevent and control your industrial risks. It guides you in:

Prediction of physico-chemical properties of substances to:

• develop and evaluate databases by performing tests and/or analysing the literature,
• calculate and develop molecular descriptors issued from quantum chemistry to establish relations ships and help to understand properties,
• use and evaluate existing models,
• develop new QSPR models, validated according to OECD principles for regulatory use (REACH, CLP, MSDS) and/or for molecular screening before synthesis (at R&D level) decreasing experimental costs.

Assistance to substitution of chemical substances (on the basis of predictive models of substance properties) for:

• choosing products in new processes or to improve the safety of existing processes
• substituting high concern substances in a regulatory context,
• proposing new molecules for the development of new substances.

Understanding, modelling of hazardous chemical reactions:

In addition to experimental characterization methods (notably calorimetric methods), Ineris uses quantum chemical methods (density functional theory (DFT)) to describe the chemical reaction mechanisms such as aging processes or explosive decompositions.