COSMO-RS: applications in formulation

Formulation covers all the know-how required to develop and manufacture a finished product characterized by its use value and meeting pre-established specifications [J 2 110] .

Many products that are well known to the general public are :

• medicines ;

• food products ;

• cosmetics and fragrances ;

• paints, inks and adhesives ;

• detergents and cleaning products ;

• crop protection products ;

• explosives ;

• plastics ;

• glass, concrete and ceramics.

Thus, the fields covered by formulation are very broad, and correspond to both high-volume markets (with, for example, a global demand of 318 million tons of plastics in 2021) and low-volume markets (with, for example, a global demand of 1.5 million tons of plastics in 2021). ), as well as high value-added (the pharmaceutical products market will be worth $1.25 billion in 2021 ).

In order to increase their use value and meet specifications as effectively as possible, the composition of formulations must be finely optimized by the formulator. However, the large number of raw materials available and the diversity of mixtures that can be formulated make this a complex task. In order to limit the time spent optimizing formulation composition, the formulator can resort to experimental design [P 230] or modeling techniques.

Three broad categories of modeling can be distinguished:

1. Physical approaches based on the laws of physics on a macroscopic scale ;

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