Studying and Forecasting the Acute Toxicity of Hydrocarbons and Halogenated Derivatives Thereof Using a QSAR Method
O. V. TINKOV1, P. G. POLISHCHUK2, and V. E. KUZMIN1,2
1 Shevchenko State University of Pridnestrovie, Ul. 25 Oktyabrya 128, Tiraspol MD-3300 (Moldova)
2 Bogatskiy Physiochemical Institute, NAS of Ukraine, Lyustorfskaya Doroga 86, Odessa 65080 (Ukraine)
tinkov84@mail.ru
Keywords: acute toxicity, hydrocarbons and their halogenated derivatives, modelling
Pages: 451–456
Abstract
An influence of the molecular structure of hydrocarbons and halogenated derivatives thereof upon the acute toxicity was studied with the use of a 2D simplex representation of the molecular structure and partial least squares technique. Adequate QSAR models were obtained, wherefrom structural fragments have been revealed those could cause the toxicity level to increase. With the help of QSAR models a relative influence of some physicochemical factors upon the acute toxicity was assessed.
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