QSAR approach for mixture toxicity prediction using independent latent descriptors and fuzzy membership functions

SAR and QSAR in Environmental Research
Mulaisho MwenseDaniel Osborn

Abstract

The principle of using a singe model to predict the toxicity of mixtures of chemicals based on the characterisation of the degrees of similarity and dissimilarity of the constituent chemicals using descriptors has been demonstrated in a previous work. The current study introduces a feature extraction technique, independent component analysis, to the method to remove the correlations and dependencies between descriptors and reduce the dimension prior to similarity and dissimilarity calculations. In addition, a goal attainment multi-objective optimisation technique is used for the determination of the fuzzy membership function parameters. For three mixtures, which include a new mixture and two previously studied mixtures that all inhibit reproduction (via different mechanisms of action) in green freshwater algae scenedesmus vacuolatus, the approach showed better or equivalent prediction performance than either concentration addition or independent action models. Unlike QSARs for pure compounds that require large collections of data, the new approach for mixtures only requires one mixture at a particular composition to determine the necessary fuzzy membership function parameter values. These values can then be used to predict the ...Continue Reading

References

Feb 24, 2000·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·A K SrivastavaP Kumar
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Sep 28, 2004·Journal of Chemical Information and Computer Sciences·Mulaisho MwenseDaniel Osborn
Nov 16, 2004·Toxicology and Applied Pharmacology·Christopher J BorgertAnn M Mason
Jul 28, 2005·Journal of Chemical Information and Modeling·Frances V BuontempoDaniel Osborn

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Citations

Jul 8, 2009·Critical Reviews in Food Science and Nutrition·Ulf HammerlingNils-Gunnar Ilbäck
Mar 1, 2012·Organic and Medicinal Chemistry Letters·Mohammed Hussaini BohariGarikapati Narahari Sastry
Jun 1, 2008·Interdisciplinary Toxicology·Miloň TichýJana Tumová
May 2, 2015·Environmental Science and Pollution Research International·Li-Tang QinYan-Peng Liang
Jul 26, 2019·Chemical Biology & Drug Design·Azizeh Abdolmaleki, Jahan B Ghasemi
Jun 25, 2020·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·Minashree Kumari, Arun Kumar

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