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

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.

[Acute intravenous toxicity to mice calculations on the basis local regression models in superoverlapping clusters (LRMSC)].

Modeling of quantitative structure--activity relationships between physicochemical descriptors of organic chemicals and their acute intravenous toxicity in mice have been presented. This approach includes three steps: structure-similarity chemicals selection for every chemical-of-interest (clusterization); construction of quantitative structure--toxicity models for every cluster (without including of chemical-of-interest); application of obtained QSAR equations for chemical-of-interest toxicity estimation. This approach has been applied for acute intravenous toxicity calculations of 10241 organic chemicals.