A new approach to QSAR modelling of acute toxicity†

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Abstract
A new QSAR approach based on a Quantitative Neighbourhoods of Atoms description of molecular structures and self-consistent regression was developed. Its prediction accuracy, advantages and limitations were analysed from three sets of published experimental data on acute toxicity: 56 phenylsulfonyl carboxylates for Vibrio fischeri; 65 aromatic compounds for the alga Chlorella vulgaris and 200 phenols for the ciliated protozoan Tetrahymena pyriformis. According to our findings, the proposed approach provides a good correlation and prediction accuracy (r 2 = 0.908 and Q 2 = 0.866) for the set of 56 phenylsulfonyl carboxylates and the 65 aromatic compounds tested on C. vulgaris (r 2 = 0.885, Q 2 = 0.849). For the 200 phenols tested on T. pyriformis, the prediction accuracy was r 2 = 0.685 and Q 2 = 0.651. This is at least as good as the best results obtained with the other QSAR methods originally used on the same data sets.

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