Abstract : This document aims at reviewing the molecular modeling approaches available as a fast and reliable alternative approach to experiments for the physicochemical properties required by the REACH regulation.
Carlos Nieto-Draghi, Guillaume Fayet, Benoît Creton, Xavier Rozanska, Patricia Rotureau, et al.. A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes. Chemical Reviews, American Chemical Society, 2015, 115 (24), pp.13093-13164. ⟨10.1021/acs.chemrev.5b00215⟩. ⟨ineris-01855187⟩