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

Carlos Nieto-Draghi; Guillaume Fayet; Benoît Creton; Xavier Rozanska; Patricia Rotureau; Jean-Charles de Hemptinne; Philippe Ungerer; Bernard Rousseau; Carlo Adamo

doi:10.1021/acs.chemrev.5b00215

Journal articles

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

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.

Document type :

Journal articles

Domain :

Environmental Sciences / Environmental Engineering

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https://hal-ineris.archives-ouvertes.fr/ineris-01855187
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Submitted on : Tuesday, August 7, 2018 - 2:45:49 PM
Last modification on : Wednesday, November 17, 2021 - 12:32:27 PM

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

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

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