A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes

Carlos Nieto-Draghi (1) , Guillaume Fayet (2) , Benoît Creton (1) , Xavier Rozanska , Patricia Rotureau (2) , Jean-Charles de Hemptinne (1) , Philippe Ungerer (1) , Bernard Rousseau , Carlo Adamo (3, 4)

1 IFPEN - IFP Energies nouvelles
2 INERIS - Institut National de l'Environnement Industriel et des Risques
3 ENSCP - Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL
4 IUF - Institut Universitaire de France

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.

Domains: Environmental Sciences; Environmental Engineering

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, 2015, 115 (24), pp.13093-13164. ⟨10.1021/acs.chemrev.5b00215⟩. ⟨ineris-01855187⟩