Modelling bionano interactions and potential health risks for environmental nanoplastics: the case of functionalized polystyrene

Abstract

Micro- and nanoplastic pollution has been raising increasing concern due to their adverse environmental and potential human health effects. The impact of plastic particulates, especially in their nanoforms, on the health of living organisms is not fully understood. Based on substantial evidence, it can be assumed that the key processes underlying the bioaccumulation and toxicity of nano-sized materials are controlled by bionano interactions, particularly through the formation of protein coronas. Understanding the composition of such biocoronas and the factors governing their formation can aid in material risk assessment and the development of safety measures. In this study, we report on novel parametrization of the UA/CoronaKMC coarse-grained multiscale approach for predicting protein corona composition that can be formed on pristine (PS) and modified forms (PS-NH₂ and PS-COOH) of polystyrene nanoplastics in blood plasma. The reported methodology extends the use of the UA/CoronaKMC method for further implementation into digital machine-learning SSbD frameworks for pre-assessments of the nanotoxicity of novel polymers.