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Predictive Computational Tools for Assessment of Ecotoxicological Activity of Organic Micropollutants in Various Water Sources in Brazil.
- Source :
-
Molecular informatics [Mol Inform] 2019 Aug; Vol. 38 (8-9), pp. e1800156. Date of Electronic Publication: 2019 Feb 06. - Publication Year :
- 2019
-
Abstract
- The increase of chemical pollutants detected in different aquatic environments over the past few years has been in the focus of several studies related to their occurrence, transport, fate, and hazards, or risks to human and environmental health. In Brazil, recent studies have been conducted on the occurrence of a series of organic micropollutants (OMPs) in aquatic environments. Nevertheless, the toxicological information and environmental behavior for most of these pollutants are still difficult to evaluate. We obtained consensus models using a combination of VolSurf and Dragon descriptors and Random Forest approach to predict the toxicity against Daphnia magna and Pimephales promelas for compounds identified in different sources of water in Brazil. The models showed satisfactory performance when compared with other approaches, such as Toxicity Estimation Software Tool (T.E.S.T.), etc. Both models can be used as complementary tools to aid in the prediction of organic compounds against both organisms.<br /> (© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.)
- Subjects :
- Animals
Brazil
Cyprinidae
Dose-Response Relationship, Drug
Humans
Models, Molecular
Molecular Conformation
Organic Chemicals chemistry
Toxicity Tests
Water Pollutants, Chemical chemistry
Daphnia drug effects
Ecotoxicology
Organic Chemicals pharmacology
Software
Water Pollutants, Chemical pharmacology
Subjects
Details
- Language :
- English
- ISSN :
- 1868-1751
- Volume :
- 38
- Issue :
- 8-9
- Database :
- MEDLINE
- Journal :
- Molecular informatics
- Publication Type :
- Academic Journal
- Accession number :
- 30725528
- Full Text :
- https://doi.org/10.1002/minf.201800156