Elucidating per- and polyfluoroalkyl substances (PFASs) soil-water partitioning behavior through explainable machine learning models.

Abstract

In this study, an optimized random forest (RF) model was employed to better understand the soil-water partitioning behavior of per- and polyfluoroalkyl substances (PFASs). The model demonstrated strong predictive performance, achieving an R² of 0.93 and an RMSE of 0.86. Moreover, it required only 11 easily obtainable features, with molecular weight and soil pH being the predominant factors. Using three-dimensional interaction analyses identified specific conditions associated with varying soil-water partitioning coefficients (K_d). Results showed that soils with high organic carbon (OC) content, cation exchange capacity (CEC), and lower soil pH, especially when combined with PFASs of higher molecular weight, were linked to higher K_d values, indicating stronger adsorption. Conversely, low K_d values (< 2.8 L/kg) typically observed in soils with higher pH (8.0), but lower CEC (8 cmol⁺/kg), lesser OC content (1 %), and lighter molecular weight (380 g/mol), suggested weaker adsorption capacities and a heightened potential for environmental migration. Furthermore, the model was used to predict K_d values for 142 novel PFASs in diverse soil conditions. Our research provides essential insights into the factors governing PFASs partitioning in soil and highlights the significant role of machine learning models in enhancing the understanding of environmental distribution and migration of PFASs.