Predictive model for aerobic biodegradability developed from a file of evaluated biodegradation data

A file of evaluated biodegradation data was used to develop a model for predicting aerobic biodegradability from chemical substructures. Chemicals initially were divided into three groups: (a) chemicals that degrade rapidly under most environmental conditions without requiring acclimation; (b) chemicals that are biodegradable, but only after an acclimation period; and (c) chemicals that degrade slowly or not at all. Chemicals in the first and last groups were then used to develop a model for classifying chemicals as rapidly biodegradable or not rapidly biodegradable. Two models, one based on linear regression and the other based on nonlinear regression, were developed from 35 preselected substructures. Both models predict the biodegradation categories correctly 90% of the time for the training set (264 chemicals) and an independent validation set (27 chemicals), and are 95% correct for chemicals that biodegrade rapidly.

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