Photodegradation of polychlorinated biphenyls (PCBs) on suspended particles from the Yellow River under sunlight irradiation: QSAR model and mechanism analysis

Polychlorinated biphenyls (PCBs), as a class of hydrophobic organic pollutants, are widely found in river sediments and suspended particles, and the environmental fate of different PCBs can be better understood by investigating their photochemical transformation process. In this study, the quantitative structure-activity relationship (QSAR) model between the photodegradation rate constants of 17 PCBs adsorbed on Yellow River suspended particles in water (as a typical heterogeneous photodegradation system) and the physicochemical parameters of PCBs was constructed by SPSS and machine learning. The model showed that the more hydrophobicity of the molecule, the more positive charge carried by the aromatic C atoms, and the presence of chlorine atoms adjacent to the carbon bridge could all enhance the photochemical activity of PCBs. From the combined analysis of rate constants, quenching experiments and theoretical calculations, it was revealed for the first time that in natural suspended particle containing organic matter, the higher concentration of •O 2 - and 1 O 2 in the hydrophobic zone contributed more to the more hydrophobic PCBs, while •OH in the hydrophilic zone played a major role in the degradation of the less hydrophobic PCBs. Findings of this study would deepen the understanding of the degradation mechanism of hydrophobic pollutants by active species in complex environments.