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SAR and QSAR in Environmental Research Volume 2, 1994 - Issue 3
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Original Articles

Comparative Molecular Field Analysis of Chlorophenols. application in Ecotoxicology

F. Briens Centre d'Etudes et de Recherche sur le Médicament de Normandie U.F.R. des Sciences Pharmaceutiques, boulevard Becquerel, 14032, Caen, France
,
R. Bureau Centre d'Etudes et de Recherche sur le Médicament de Normandie U.F.R. des Sciences Pharmaceutiques, boulevard Becquerel, 14032, Caen, France
,
S. Rault Centre d'Etudes et de Recherche sur le Médicament de Normandie U.F.R. des Sciences Pharmaceutiques, boulevard Becquerel, 14032, Caen, France
&
M. Robba Centre d'Etudes et de Recherche sur le Médicament de Normandie U.F.R. des Sciences Pharmaceutiques, boulevard Becquerel, 14032, Caen, France
Pages 147-157 | Received 01 Mar 1993, Accepted 14 Dec 1993, Published online: 24 Sep 2006
 
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Abstract

This study dealt with the application of CoMFA (comparative molecular field analysis) method in ecotoxicology. CoMFA is based on the analysis of the steric and electrostatic fields of molecules mapped by a probe atom in a molecular mechanics force field. CoMFA was used to model MicrotoxTM EC50 data for 19 chlorophenols. The comparison between the obtained results and those of a classical QSAR regression equation using the n−octanol/water partition coefficient (log P) as molecular descriptor shows that CoMFA can usefully contribute to the study of these compounds.

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Related Research Data

Molecular design and QSAR study of low acute toxicity biocides with 4,4′-dimorpholyl-methane core obtained by microwave-assisted synthesis
Source: Royal Society of Chemistry (RSC)

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