Perfluoroalkyl and polyfluoroalkyl substances (PFAS) adsorbed on microplastics in drinking water: Implications for female exposure, reproductive health risk and its mitigation strategies through in silico methods

In this paper, molecular dynamics (MD) simulations were used to analyze the effects of different additive combinations in microplastics (MPs) on the female reproductive toxicity of perfluoroalkyl and polyfluoroalkyl substances (PFAS). It was found that 59.38% of plastic additive combinations had synergistic toxicity effects. And the plastic additive combination scheme with 31.10% decrease of joint toxic action was selected. By simulating the PFAS adsorption by MPs in drinking water through MD, it was found that hydrophobic PFAS was more easily adsorbed by MPs, and the van der Waals interaction energy may have an influential role in MPs adsorbing PFAS. The degree of interference with PFAS adsorption by MPs is greater when the MP is supplemented with a more hydrophobic additive. During AC adsorbing PFAS and MPs, it was found that some of the PFAS was adsorbed by MPs, and improving the adsorption of MPs by AC could also improve the removal rate of PFAS from drinking water. The effect of hydrophobic natural organic matter (NOM) on AC adsorbing PFAS and MPs was more significant, and the higher the molecular weight, the greater the effect on the adsorption performance of the AC. Within a certain range, ACs show an increasing tendency to adsorb PFAS and MPs with decreasing pore size and increasing amine functionalization. Machine learning method was used to get the influence rule of molecular parameters on improving PFAS function and reducing female reproductive toxicity. This study aims to mitigate the toxic hazards to female reproductive from current exposure to PFAS through drinking water, and to provide theoretical guidance for designing PFAS alternatives with low female reproductive toxicity.