Classificatory and quantitative models of the relationship between the structures of chemical compounds and their toxicity for Daphnia magna

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Abstract

A structural similarity method was used to construct stable classificatory models for discriminating compounds with mechanisms of general toxicity to Daphnia magna compared with all other compounds with different actions, compounds with the polar narcosis mechanism compared with all others, compounds inhibiting cholinesterase compared with compounds with other mechanisms, and compounds with general toxic actions compared with substances with the polar narcosis mechanism. Simultaneous use of the classificatory and regression models allowed clear identification of substances acting via the general toxicity mechanism, with quantitative assessments of LC50 values and analysis of contributions of steric interactions and hydrogen bonds to toxicity. Our own experimental data on the toxicities (LC50) of 119 chemical compounds with different types of toxic actions to Daphnia magna are presented.

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