Understanding the transformations of nanoplastic onto phospholipid bilayers: Mechanism, microscopic interaction and...

The ubiquitous nanoplastics are now considered emergent pollutants in environments. Bioaccumulation of nanoplastics is an important indicator of their hazard. In this work, molecular dynamics were used to study the uptake of five nanoplastics (polyvinyl chloride (PVC), polystyrene (PS), polylactic acid (PLA), polypropylene (PP), and polyethylene terephthalate (PET)) onto DPPC (dipalmitoylphosphatidylcholine) bilayers. Results suggest that nanoplastics became compact after they were deposited in the human body. For PET, PLA, and PS nanoplastics, a free energy barrier of 4-22 kcal mol^-1 needed to be overcome to transfer these polymers from the interface region to the center of the DPPC bilayer. Besides, the free energy difference of PVC and PP from the bulk H₂O to the surface of DPPC was -18.67 kcal mol^-1 and -25.94 kcal mol^-1, respectively. After uptake, the interaction between nanoplastics and lipid bilayer was dominated by the van der Waals rather than electrostatic interaction. Furthermore, the cytotoxicity of nanoplastics was also evaluated and it is reflected in their ability to decrease the thickness of the lipid bilayer. Overall, this work provides implications for understanding the bioaccumulation and toxicity of nanoplastic at the molecular level.