COSMO-RS as an effective tool for predicting the physicochemical properties of fragrance raw materials - Université de Lille Accéder directement au contenu
Article Dans Une Revue Flavour and Fragrance Journal Année : 2022

COSMO-RS as an effective tool for predicting the physicochemical properties of fragrance raw materials

Résumé

A predictive tool called COSMO-RS, Conductor-Like Screening Model for Real Solvents, based on quantum chemistry, dielectric continuum models, electrostatics surface interactions, and statistical thermodynamics, has been used to predict five key physicochemical properties of raw materials used in perfumery industries. The prediction of boiling point (BP), octanol-water partition coefficient (log P), vapor pressure (VP), water solubility (WS), and Henry's law constant (HLC) of fragrance molecules has been validated with a reference data set of 166 organic compounds. Knowing these properties for a fragrance molecule is essential and being able to predict them precisely can be particularly useful in the development of new molecules or in the replacement of controversial molecules regarding safety issues without compromising the overall hedonic accord. Finally, mapping the vapor pressure versus the Henry's law constant and the octanol-water partition coefficient consistently predicts the note class of the molecules useful for release comparison of captives.

Domaines

Chimie organique
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Dates et versions

hal-04145692 , version 1 (29-06-2023)

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Citer

Tristan Dupeux, Théophile Gaudin, Clémentine Marteau-Roussy, Jean-Marie Aubry, Véronique Rataj. COSMO-RS as an effective tool for predicting the physicochemical properties of fragrance raw materials. Flavour and Fragrance Journal, 2022, Flavour and Fragrance Journal, 37 (2), pp.106-120. ⟨10.1002/ffj.3690⟩. ⟨hal-04145692⟩
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