Sorption of Perfluorinated and Pharmaceutical Compounds in Plastics: A Molecular Simulation Study

The aim of the current study is to investigate the effect of temperature and degree of polymerisation on the thermodynamic interaction of perfluorinated compounds (PFCs) into plastics. The occurrence of contaminants of emerging concern such as pharmaceutical drugs, PFCs, microplastics (MPs), etc., in sources of drinking water have posed significant health risks to aquatic life and humans in recent years. These organic pollutants can interact with MPs and pose much higher health risks; consequently, MPs become a transport vector and thus alter their migration as well as occurrence in the environment. The purpose of this paper is to examine the adsorption mechanism of perfluorooctanoic acid (PFOA), perfluorooctane sulfonic acid (PFOS), and sulfamethazine (SMT)—relative to water—on polyethylene (PE) and polypropylene (PP) using an extended Flory–Huggins approach. The results suggest that in an aqueous environment, both PFOA and PFOS may be taken up preferentially by PP and PE, although less strongly by PE. The degree of polymerisation of PE and PP did not significantly influence the observed behaviour. In terms of sorption affinity, the observed affinity was PFOA>PFOS>SMT which was consistence for both PE and PP.