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 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.
Martin
T M
TM
U.S. EPA, National Risk Management Research Laboratory, Cincinnati, Ohio 45268, USA.
Young
D M
DM
D000818:Animals; D003530:Cyprinidae; D005544:Forecasting; D007928:Lethal Dose 50; D008962:Models, Theoretical; D016571:Neural Networks, Computer; D009930:Organic Chemicals / Q000633:toxicity*; D018675:Toxicity Tests; D014874:Water Pollutants, Chemical / Q000633:toxicity*
D009930:Organic Chemicals; D014874:Water Pollutants, Chemical