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PREDICTION OF THE ACUTE TOXICITY OF ORGANIC COMPOUNDS TO THE FATHEAD MINNOW (PIMEPHALES PROMALAS) USING A GROUP CONTRIBUTION METHOD: JOURNAL ARTICLE
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NRMRL-CIN-1379 Martin**, T.M., and Young*, D.M. Prediction of the Acute Toxicity of Organic Compounds to the Fathead Minnow (Pimephales promalas) using a Group Contribution Method. Chemical Research in Toxicology (Marnett, L.J. (Ed.), Washington, DC: American Chemical Society) 14 , (10):1378-1385 (2001). EPA/600/J-01/350. 04/16/2001 A group contribution method has been developed to correlate the acute toxicity (96 h LC50) to the fathead minnow (Pimephales promelas) for 379 organic chemicals. Multilinear regression and computational neural networks (CNNs) were used for model building. The multilinear linear model had a correlation coefficient (r2) of 0.945 and root mean square error (RMSE) of 0.292. THe CNN model had an r2 of 0.930 and a RMSE of 0.331. When the dataset was broken into a training set and a validation set, the multilinear model again performed slightly better. The CNN model was able to yield virtually the same predictions with or without 4 interaction terms that were included in the multilinear model.