Prediction of the Acute Toxicity (96-h LC50) of Organic Compounds to the Fathead Minnow (Pimephales promelas) Using a Group Contribution Method
Todd M. Martin, Douglas M. Young · Chemical Research in Toxicology · 2001
A group contribution method has been developed to correlate the acute toxicity (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 good correlation of the data (r2 > 0.9). The linear model, which included four specific interaction terms, provided a rapid means of predicting the toxicity of a compound. The CNN model was able to yield virtually the same predictions with or without the four interaction terms that were included in the multilinear model.