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).
Sedykh
A
A
Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH 44106, USA.
Klopman
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G
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