Prediction of the acute toxicity (96-h LC50) of organic compounds to the fathead minnow (Pimephales promelas) using a group contribution method

A group contribution method has been developed to correlate the acute toxic ity (96-h LC50) to the fathead minnow (Pimephales promelas) for 397 organic chemicals. Multilinear regression and computational neural networks (CNNs) were used for model building. The models were able to achieve a fairly goo d correlation of the data (r(2) > 0.9). The linear model, which included fo ur specific interaction terms, provided a rapid means of predicting the tox icity of a compound. The CNN model was able to yield virtually the same pre dictions with or without the four interaction terms that were included in t he multilinear model.