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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
Patricia Rotureau 2
Author
Jean-Charles de Hemptinne 1
Author
Philippe Ungerer 1
Author
Bernard Rousseau
Author IdHAL : bernardaimerousseau61 ORCID : https://orcid.org/0000-0001-7096-9069
Carlo Adamo 3, 4
Author
1
IFPEN - IFP Energies nouvelles (1-4 avenue de Bois Préau
92500 Rueil-Malmaison - France)
- IFPEN - IFP Energies nouvelles (Rond-point de l'échangeur de Solaize, BP 3, 69360 Solaize - France)
2
INERIS - Institut National de l'Environnement Industriel et des Risques (Verneuil-en-Halatte ; Nancy ; Aix en Provence - France)
3
ENSCP - Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (11, rue Pierre et Marie Curie
75231 Paris Cedex 05 - France)
- PSL - Université Paris sciences et lettres (60 rue Mazarine 75006 Paris - France)
4
IUF - Institut Universitaire de France (Maison des Universités 103 Boulevard Saint-Michel 75005 Paris - France)
- M.E.N.E.S.R. - Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (1 rue Descartes - 75231 Paris cedex 05 - 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 :
Complete list of metadata
https://hal-ineris.archives-ouvertes.fr/ineris-01855187
Contributor : Gestionnaire Civs Connect in order to contact the contributor
Submitted on : Tuesday, August 7, 2018 - 2:45:49 PM
Last modification on : Wednesday, November 17, 2021 - 12:32:27 PM
Contributor : Gestionnaire Civs Connect in order to contact the contributor
Submitted on : Tuesday, August 7, 2018 - 2:45:49 PM
Last modification on : Wednesday, November 17, 2021 - 12:32:27 PM
Identifiers
- HAL Id : ineris-01855187, version 1
- DOI : 10.1021/acs.chemrev.5b00215
Citation
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⟩
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