Open AccessQSAR Modeling of Acute Neurotoxicity of Some Organic Solvents with Respect to Rodents
Author(s) -
Grigor'ev Va,
O. E. Raevskaya,
A. V. Yarkov,
Oleg A. Raevsky
Publication year - 2018
Publication title -
biomedical chemistry: research and methods
Language(s) - English
Resource type - Journals
ISSN - 2618-7531
DOI - 10.18097/bmcrm00019
Subject(s) - quantitative structure–activity relationship , polarizability , linear regression , moment (physics) , support vector machine , dipole , biological system , neurotoxicity , regression analysis , molecular descriptor , chemistry , computational chemistry , mathematics , artificial intelligence , computer science , statistics , molecule , organic chemistry , stereochemistry , physics , biology , quantum mechanics , toxicity
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.