Data analysis and alternative modelling of MITI-I aerobic biodegradation.
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).
Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH 44106, USA.
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Sedykh
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Klopman
D000332:Aerobiosis; D001673:Biodegradation, Environmental; D001711:Biotransformation; D016014:Linear Models; D008954:Models, Biological; D009930:Organic Chemicals / Q000378:metabolism*; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis
D009930:Organic Chemicals