QSAR Modeling of Acute Neurotoxicity of Some Organic Solvents with Respect to Rodents

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Published: Jul 9, 2018
DOI: https://doi.org/10.18097/BMCRM00019
Keywords:
acute neurotoxicity QSAR HYBOT

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V.Yu. Grigorev
Institute of Physiologically Active Compounds of the Russian Academy of Sciences, 1 Severny proezd, Moscow region, Chernogolovka, 142432 Russia
O.E. Raevskaya
Institute of Physiologically Active Compounds of the Russian Academy of Sciences, 1 Severny proezd, Moscow region, Chernogolovka, 142432 Russia
A.V. Yarkov
Institute of Physiologically Active Compounds of the Russian Academy of Sciences, 1 Severny proezd, Moscow region, Chernogolovka, 142432 Russia
O.A. Raevsky
Institute of Physiologically Active Compounds of the Russian Academy of Sciences, 1 Severny proezd, Moscow region, Chernogolovka, 142432 Russia

Abstract

Using literature data analysis, the regression models of acute sublethal neurotoxicity of 47 organic solvents with respect to rats and mice have been developed. To construct the models, we used linear regression, random forest and support vector machines approaches. The linear regression equations were selected as the best models. They are designed on the basis of four molecular descriptors: polarizability, sum of positive atom charges, sum of proton acceptor descriptors and dipole moment. The developed models have good descriptive and predictive ability and clear physicochemical interpretation.

Article Details

How to Cite
Grigorev, V., Raevskaya, O., Yarkov, A., & Raevsky, O. (2018). QSAR Modeling of Acute Neurotoxicity of Some Organic Solvents with Respect to Rodents. Biomedical Chemistry: Research and Methods, 1(3), e00019. https://doi.org/10.18097/BMCRM00019
Issue
Vol. 1 No. 3 (2018)
Section
EXPERIMENTAL RESEARCH

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