QSARs in ecotoxicological risk assessment

Regulatory Toxicology and Pharmacology : RTP
Daphne de RoodeJan van der Hoeven

Abstract

The need for more ecotoxicological data encourages the use of QSARs because of the reduction of (animal) testing, time and cost. QSARs may however only be used if they prove to be reliable and accurate. In this paper, four QSARs were attempted to predict toxicity for 170 compounds from a broad chemical class, using them as a black-box. Predictions were obtained for 122 compounds, indicating an important drawback of QSARs, i.e., for 28% of the compounds QSARs cannot be used at all. Ecosar, Topkat, and QSARs for non-polar and polar narcosis generated predictions for 120, 39, 24, and 11 compounds, respectively. Correlations between experimental and predicted effect concentrations were significant for Topkat and the QSAR for polar narcosis, but generally poor for Ecosar and the QSAR for non-polar narcosis. When predicted effect concentrations for fish were allowed to deviate from experimental values by a factor of 5, correct predictions were generated for 77%, 54%, 68%, and 91% of the compounds using Ecosar, Topkat, and the QSARs for non-polar and polar narcosis, respectively. It was impossible to indicate specific chemical classes for which a QSAR should be used or not. The results show that currently available QSARs cannot be use...Continue Reading

References

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May 18, 2006·Environmental Toxicology and Chemistry·Conny C HoekzemaDaphne F De Roode

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Citations

Jul 11, 2014·Proceedings. Biological Sciences·Guillaume GuénardPierre Legendre
Apr 4, 2009·SAR and QSAR in Environmental Research·M Zachary, G M Greenway
Nov 26, 2010·The Science of the Total Environment·Adina HenegarAlexandre R R Péry
Nov 6, 2015·SAR and QSAR in Environmental Research·C I CappelliE Benfenati
Apr 29, 2008·The Science of the Total Environment·Emily R CooperKarl Phillips
Apr 30, 2013·Integrated Environmental Assessment and Management·Jose V Tarazona
Nov 6, 2013·International Journal of Toxicology·David MorgottMarcy Banton
Jan 24, 2019·Journal of Toxicology and Environmental Health. Part a·Sara DallarésMontserrat Solé
Mar 17, 2007·SAR and QSAR in Environmental Research·M Nendza, M Müller
Dec 6, 2018·Environmental Science and Pollution Research International·Sarah Letsinger, Paul Kay
Apr 26, 2013·Alternatives to Laboratory Animals : ATLA·Ullrika Sahlin

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