Classification and Regression Machine Learning Models for Predicting Aerobic Ready and Inherent Biodegradation of Organic Chemicals in Water

Machine learning (ML) is viewed as a promising tool for the prediction of aerobic biodegradation, one of the most important elimination pathways of organic chemicals from the environment. However, available models only have small datasets (R2 = 0.54 and root mean square error of 0.25) and classification model (the prediction accuracy from 85.1%) achieved very good performance. The model interpretation indicated that the models correctly captured the effects of chemical substructures, following the order of CO > OC–O > OH > CH3 > halogen > branching > N > 6-member ring. The consideration of chemical speciation based on pKa and α notations did not affect the regression model performance but significantly improved the classification model performance (the accuracy increased to 87.6%). The models also showed large applicability domains and provided reasonable predictions for more than 98% of over 850,000 environmentally relevant chemicals in the Distributed Structure-Searchable Toxicity database. These robust, trustable models were finally made widely accessible through two free online predictors with graphical user interface.