Cited by 177Environmental Chemistry and AnalysisComputational Drug Discovery MethodsPesticide and Herbicide Environmental Studies

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Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review

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Mamy, Laure, Patureau, Dominique, Barriuso, Enrique, Bedos, Carole, Bessac, Fabienne, Louchart, Xavier, Martin-laurent, Fabrice, Miege, Cecile, Benoit, Pierre·2015·Critical Reviews in Environmental Science and Technology

DOI 10.1080/10643389.2014.955627PMC PMC4376206

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Abstract

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 quantumchemical descriptors, the energy of the highest occupied molecular orbital (E HOMO ) and the energy of the lowest unoccupied molecular orbital (E LUMO ), polarizability (α) and dipole moment (μ), 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.

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Authors: Mamy, L., Patureau, D., Barriuso, E., Bedos, C., Bessac, F., Louchart, X., Martin-laurent, F., Miege, C., & Benoit, P.
Affiliations: AgroParisTech (FR)
Institut National de Recherche pour l'Agriculture, l'Alimentation et l'Environnement (FR)
Centre National de la Recherche Scientifique (FR)
Université de Bourgogne (FR)
Corresponding author: Mamy, Laure
ORCID: Mamy, Laure
Bedos, Carole
Bessac, Fabienne
Martin-laurent, Fabrice
Venue: Critical Reviews in Environmental Science and Technology
Publisher: Informa UK Limited
Published: 2014-09-09
Volume: 45
Issue: 12
Pages: 1277-1377
ISSN: 1064-3389 (ISSN-L)
1547-6537
DOI: 10.1080/10643389.2014.955627
PMC: PMC4376206
OpenAlex: W2117380901
Cited by: 177
References: 387
Citations by year: 2026: 19 · 2025: 23 · 2024: 21 · 2023: 17 · 2022: 17 · 2021: 17 · 2020: 23 · 2019: 10 · 2018: 10 · 2017: 11 · 2016: 8 · 2015: 1
FWCI: 5.07
Type: journal article
Language: en
Open access: bronze
doi.org
Locations: Critical Reviews in Environmental Science and Technology (publishedVersion)
Europe PMC (PubMed Central) (publishedVersion)
PubMed Central (publishedVersion)
PubMed (publishedVersion)
Figshare (submittedVersion, cc-by)
HAL (submittedVersion, other-oa)
Cemadoc (Cemagref / IRSTEA) (submittedVersion)
Figshare (cc-by)
Topics: Physical Sciences › Environmental Science › Environmental Chemistry › Environmental Chemistry and Analysis
Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
Physical Sciences › Environmental Science › Pollution › Pesticide and Herbicide Environmental Studies
Keywords: organic compounds, environmental fate prediction, QSAR, molecular descriptors, octanol-water partition coefficient, soil sorption, biodegradation, desorption, molecular weight, quantum chemical descriptors, topological indices

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Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review

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