Linear and nonlinear QSAR models of acute intravenous toxicity to mice for organic chemicals

Raevsky O.A.1 , Liplavskaya E.A.1, Yarkov A.V.1, Raevskaya O.E.1, Worth A.P.2

1. Department of Computer-Aided Molecular Design, Institute of Physiologically Active Compounds of Russian Academy of Sciences
2. Institute for Health and Consumer Protection, European Commission - Joint Research Centre
Section: Experimental/Clinical Study
DOI: 10.18097/PBMC20125804357      PubMed Id: 23413681
Year: 2012  Volume: 58  Issue: 4  Pages: 357-371
QSAR analysis of acute intravenous toxicity to mice for 68 monofunctional chemicals is presented. There compounds represents seven classes of organic chemicals: hydrocarbons (6 chemicals), alcohols (13), amides (22), amines (12), ethers (5), ketones (7), nitriles (3). Preliminary consideration of data for these chemicals showed that it is necessary to consider not only linear toxicity - descriptors relationships, but also nonlinear models. The linear and nonlinear QSAR models were considered for each from indicated classes of organic chemicals. Analogical models were constructed for whole subset of monofunctional chemicals. The statistical parameters and robustness of nonlinear models are essential better then statistics of linear models. Replacing a lipophilicity descriptor with molecular polarizability and H-bond ability in nonlinear models permits also to improve statistical characteristics. Clearly, if relationships between the intravenous toxicity of compounds bearing only a single functional group and lipophilicity are nonlinear, then similar relationships must be considered with compounds containing more than one functional group. To check up this idea whole set of small clusters containing structure relative compounds with few functional groups was examined from position of linear and nonlinear relationships between toxicity and lipophilicity. It was estimated in most causes advantages of nonlinear models.
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Keywords: linear and nonlinear QSAR models, HYBOT, acute toxicity to mice

Raevsky, O. A., Liplavskaya, E. A., Yarkov, A. V., Raevskaya, O. E., Worth, A. P. (2012). Linear and nonlinear QSAR models of acute intravenous toxicity to mice for organic chemicals. Biomeditsinskaya Khimiya, 58(4), 357-371.
This paper is also available as the English translation: 10.1134/S1990750811030103
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