A machine learning based approach for estimating site-specific partition coefficient K_d of organic compounds:...

The partitioning coefficient K_d for a specific compound and location is not only a key input parameter of fate and transport models, but also critical in estimating the safety environmental concentration threshold. In order to reduce the uncertainty caused by non-linear interactions among environmental factors, machine learning based models for predicting K_d were developed in this work based on literature datasets of nonionic pesticides including molecular descriptors, soil properties, and experimental settings. The equilibrium concentration (C_e) values were specifically included for the reason that a varied range of K_d corresponding to a given C_e occurred in a real environment. By transforming 466 isotherms reported in the literature, 2618 paired equilibrium concentrations of liquid-solid (C_e-Q_e) data points were obtained. Results of SHapley Additive exPlanations revealed that soil organic carbon, C_e, and cavity formation were the most important. The distance-based applicability domain analysis was conducted for the 27 most frequently used pesticides with 15952 pieces of soil information from the HWSD-China dataset by setting three C_e scenarios (i.e., 10, 100, and 1000 μg L^-1). It was revealed the groups of compounds showing log K_d < 0.06 and log K_d > 1.19 were composed mostly of those with log K_ow of -0.800 and 5.50, respectively. When log K_d varied between 0.100 and 1.00, it was impacted by interactions among soil types, molecular descriptors, and C_e comprehensively, which accounted for 55% of the total 2618 calculations. It could be concluded that site-specific models developed in this work are necessary and practicable for the environmental risk assessment and management of nonionic organic compounds.