Development of a predictive model for biodegradability based on BIODEG, the evaluated biodegradation data base.

P H Howard; R S Boethling; W Stiteler; W Meylan; J Beauman

doi:10.1016/0048-9697(91)90216-2

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PubMed · 1815378

Development of a predictive model for biodegradability based on BIODEG, the evaluated biodegradation data base.

P H Howard·R S Boethling·W Stiteler·W Meylan·J Beauman

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Abstract

A file of evaluated biodegradation data was used to develop a model for predicting aerobic biodegradability from chemical structure alone. Chemicals were initially divided into three groups: (i) chemicals that degrade rapidly under most environmental conditions without requiring acclimation; (ii) chemicals that degrade slowly or not at all; and (iii) chemicals that are biodegradable, but only after an acclimation period. Chemicals in the first two groups were then used to develop a model for classifying chemicals as rapidly or not rapidly biodegradable. The model is based on linear regression against 34 preselected substructures, and correctly classifies 92% (211 or 229) of the chemicals in the final training set.

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Aerobiosis Biodegradation, Environmental Databases, Bibliographic Models, Theoretical Molecular Structure Regression Analysis Structure-Activity Relationship Xenobiotics Comparative Study Journal Article

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P H Howard, R S Boethling, W Stiteler, W Meylan, J Beauman. 1991. Development of a predictive model for biodegradability based on BIODEG, the evaluated biodegradation data base.. https://doi.org/10.1016/0048-9697(91)90216-2

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