Multiple Computer-Automated structure evaluation program study of aquatic toxicity 1: Guppy

An acute fish toxicity model was constructed on the basis of a wide series of experimental data for guppy. The Multiple Computer‐Automated Structure Evaluation program was used to construct the model. The created model possesses very good predictive ability. It can correctly predict acute toxicity for guppy for 80% of compounds with an average error of only 0.63 log unit per median lethal concentration. The importance of the narcosis effect was demonstrated. The main toxicophores, corresponding to polar narcosis and to the reactive chemicals, were identified.