Development of a predictive model for biodegradability based on BIODEG, the evaluated biodegradation data base.
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.
Howard
P H
PH
Syracuse Research Corp., NY 13210.
Boethling
R S
RS
Stiteler
W
W
Meylan
W
W
Beauman
J
J
D000332:Aerobiosis; D001673:Biodegradation, Environmental; D016206:Databases, Bibliographic; D008962:Models, Theoretical; D015394:Molecular Structure; D012044:Regression Analysis; D013329:Structure-Activity Relationship; D015262:Xenobiotics / Q000737:chemistry* / Q000378:metabolism
D015262:Xenobiotics