Biomedical Chemistry: Research and Methods, 2018, 1(3), e00019
The 40th Anniversary of the Institute of Physiologically Active Compounds of the Russian Academy of Sciences

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

V.Yu. Grigorev^*, O.E. Raevskaya, A.V. Yarkov, O.A. Raevsky

Institute of Physiologically Active Compounds of the Russian Academy of Sciences, 1 Severny proezd, Moscow region, Chernogolovka, 142432 Russia;^*e-mail: beng@ipac.ac.ru

Key words: acute neurotoxicity; QSAR; HYBOT

DOI: 10.18097/BMCRM00019

The whole version of this paper is available in Russian.

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.

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