An alternate representation of the biodegradation of chemicals (biochemical oxygen demand (BOD) amount instead of BOD-based degradation percentage) allows the derivation of an improved QSAR model. The structural descriptors for this model are related to biodegradation mechanisms. A
linear group contribution model of 99 variables was derived from a training set of 1190 chemicals. The squared correlation coefficients for self-prediction and for 20%-off cross-validation were 0.83 and 0.69, respectively. Additional external validation with 62 reported in the literature chemicals
resulted in 91% overall correct classification, although ready biodegradable molecules were too few and predicted poorly (two out of five correct).
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Document Type: Research Article
Department of Chemistry, Case Western Reserve University, Ohio, USA
Department of Chemistry, Case Western Reserve University, Ohio, USA,Multicase Inc., Ohio, USA
Publication date: December 1, 2007