Machine Learning Models for Predicting Bioavailability of Traditional and Emerging Aromatic Contaminants in Plant Roots

To predict the behavior of aromatic contaminants (ACs) in complex soil–plant systems, this study developed machine learning (ML) models to estimate the root concentration factor (RCF) of both traditional (e.g., polycyclic aromatic hydrocarbons, polychlorinated biphenyls) and emerging ACs (e.g., phthalate acid esters, aryl organophosphate esters). Four ML algorithms were employed, trained on a unified RCF dataset comprising 878 data points, covering 6 features of soil–plant cultivation systems and 98 molecular descriptors of 55 chemicals, including 29 emerging ACs. The gradient-boosted regression tree (GBRT) model demonstrated strong predictive performance, with a coefficient of determination (R²) of 0.75, a mean absolute error (MAE) of 0.11, and a root mean square error (RMSE) of 0.22, as validated by five-fold cross-validation. Multiple explanatory analyses highlighted the significance of soil organic matter (SOM), plant protein and lipid content, exposure time, and molecular descriptors related to electronegativity distribution pattern (GATS8e) and double-ring structure (fr_bicyclic). An increase in SOM was found to decrease the overall RCF, while other variables showed strong correlations within specific ranges. This GBRT model provides an important tool for assessing the environmental behaviors of ACs in soil–plant systems, thereby supporting further investigations into their ecological and human exposure risks.