Per- and polyfluoroalkyl substances (PFASs), as globally emerging persistent organic pollutants, pose severe threats to agroecosystems due to their ubiquity and bioaccumulation potential. In this study, 108 environmentally detected PFASs were systematically evaluated using molecular docking to characterize their accumulation in wheat, tomato, and strawberry root-stem tissues. A hierarchical evaluation framework was established to generate prioritized control lists, identifying 15, 16, and 8 high-risk PFASs in wheat, tomato, and strawberry, respectively, with 16 compounds consistently detected across crops. Source apportionment revealed food packaging, wastewater, landfill leachate, personal care products, and paints as key entry pathways into agricultural environments. Building on this foundation, a machine learning prediction model was constructed to extend the evaluation to 6203 PFASs. The results highlighted that emerging structural features, including cyclic, heterocyclic, quaternary ammonium, and amphoteric groups, substantially enhance crop bioaccumulation effects. Furthermore, for the first time, crop-specific adverse outcome pathway (AOP) frameworks were established, providing mechanistic insights into PFAS bioaccumulation in crops. Protein-ligand docking further demonstrated that highly bioaccumulative PFASs engage in stronger hydrogen bonding, hydrophobic, and electrostatic interactions with key receptors, thereby validating structure-activity relationships underlying their enhanced accumulation. This study provides robust mechanistic evidence and predictive insight into the environmental fate and bioaccumulation behavior of PFASs in agroecosystems, offering a scientific basis for exposure assessment and ecological risk management.
扫码关注我们
求助内容:
应助结果提醒方式:
