title: External validation of the biodegradability prediction model CATABOL using data sets of existing and new chemicals under the Japanese Chemical Substances Control Law.
abstract: External validation of the biodegradability prediction model CATABOL was conducted using test data of 338 existing chemicals and 1123 new chemicals under the Japanese Chemical Substances Control Law. CATABOL predicts that 1089 chemicals will have a BOD < 60% while 925 (85%) actually have an observed BOD<60%. The percentage of chemicals with an observed BOD value <60% tends to increase as the predicted BOD values decrease. In contrast, 340 chemicals were predicted to have a BOD > or = 60% and 234 (69%) actually had an observed BOD > or = 60%. The prediction of poor biodegradability was more accurate than the predictions of high biodegradability. The features of chemical structures affecting CATABOL predictability were also investigated.
authors.affiliation: Chemical Management Center, National Institute of Technology and Evaluation, 2-49-10 Nishihara, Shibuya-ku, Tokyo 151-0066, Japan. sakuratani-yuki@nite.go.jp
authors.forename: Y
authors.initials: Y
authors.lastname: Sakuratani
authors.forename: J
authors.initials: J
authors.lastname: Yamada
authors.forename: K
authors.initials: K
authors.lastname: Kasai
authors.forename: Y
authors.initials: Y
authors.lastname: Noguchi
authors.forename: T
authors.initials: T
authors.lastname: Nishihara
mesh_terms: D001673:Biodegradation, Environmental; D016208:Databases, Factual; D033161:Government Regulation; D007564:Japan; D008954:Models, Biological; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship