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Crit Rev Environ Sci Technol

Title:		Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review
Author(s):		Mamy L; Patureau D; Barriuso E; Bedos C; Bessac F; Louchart X; Martin-Laurent F; Miege C; Benoit P;
Address:		"INRA-AgroParisTech, UMR 1402 ECOSYS (Ecologie Fonctionnelle et Ecotoxicologie des Agroecosystemes) , Versailles , France. INRA, UR 0050 LBE (Laboratoire de Biotechnologie de l'Environnement) , Narbonne , France. INRA-AgroParisTech, UMR 1402 ECOSYS (Ecologie Fonctionnelle et Ecotoxicologie des Aroecosystemes) , Thiverval-Grignon , France. Universite de Toulouse - INPT, Ecole d'Ingenieurs de Purpan - UPS, IRSAMCLaboratoire de Chimie et Physique Quantiques - CNRS, UMR 5626 , Toulouse , France. INRA, UMR 1221 LISAH (Laboratoire d'etude des Interactions Sol - Agrosysteme - Hydrosysteme) , Montpellier , France. INRA, UMR 1347 Agroecologie , Dijon , France. IRSTEA, UR MALY , Villeurbanne , France"
Journal Title:		Crit Rev Environ Sci Technol
Year:		2015
Volume:		45
Issue:		12
Page Number:		1277 - 1377
DOI:		10.1080/10643389.2014.955627
ISSN/ISBN:		1064-3389 (Print) 1547-6537 (Electronic) 1064-3389 (Linking)
Abstract:		"A comprehensive review of quantitative structure-activity relationships (QSAR) allowing the prediction of the fate of organic compounds in the environment from their molecular properties was done. The considered processes were water dissolution, dissociation, volatilization, retention on soils and sediments (mainly adsorption and desorption), degradation (biotic and abiotic), and absorption by plants. A total of 790 equations involving 686 structural molecular descriptors are reported to estimate 90 environmental parameters related to these processes. A significant number of equations was found for dissociation process (pK(a)), water dissolution or hydrophobic behavior (especially through the K(OW) parameter), adsorption to soils and biodegradation. A lack of QSAR was observed to estimate desorption or potential of transfer to water. Among the 686 molecular descriptors, five were found to be dominant in the 790 collected equations and the most generic ones: four quantum-chemical descriptors, the energy of the highest occupied molecular orbital (E(HOMO)) and the energy of the lowest unoccupied molecular orbital (E(LUMO)), polarizability (alpha) and dipole moment (mu), and one constitutional descriptor, the molecular weight. Keeping in mind that the combination of descriptors belonging to different categories (constitutional, topological, quantum-chemical) led to improve QSAR performances, these descriptors should be considered for the development of new QSAR, for further predictions of environmental parameters. This review also allows finding of the relevant QSAR equations to predict the fate of a wide diversity of compounds in the environment"
Keywords:		Qsar abiotic degradation biodegradation molecular descriptors physicochemical properties sorption volatilization;
Notes:		"PubMed-not-MEDLINEMamy, Laure Patureau, Dominique Barriuso, Enrique Bedos, Carole Bessac, Fabienne Louchart, Xavier Martin-Laurent, Fabrice Miege, Cecile Benoit, Pierre eng 2015/04/14 Crit Rev Environ Sci Technol. 2015 Jun 18; 45(12):1277-1377. doi: 10.1080/10643389.2014.955627"