The DOI matches its Crossref record; 385 of the 387 references it cites were found in a registry or an index.
Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review
Open accessAbstract
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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Metadata
- 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
- 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
- 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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