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

Abstract

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.