Molecular modeling of nanoplastic transformations in alveolar fluid and impacts on the lung surfactant film

Highlights: • Nanoplastics of five materials and three aging properties are prepared. • LS molecules spontaneously adsorb on nanoplastics to form LS coronas. • Nanoplastics of polypropylene and polyvinylchloride materials are dissolved by LS. • Aging properties alter transformations via modulating competitive interactions. • Dissolved nanoplastics interfere with the normal biophysical function of LS. Airborne nanoplastics can be inhaled to threaten human health, but research on the inhaled nanoplastic toxicity is in its infancy, and interaction mechanisms are largely unknown. By means of molecular dynamics simulation, we employed spherical nanoplastics of different materials and aging properties to predict and elucidate nanoplastic transformations in alveolar fluid and impacts on the lung surfactant (LS) film at the alveolar air-water interface. Results showed spontaneous adsorption of LS molecules on nanoplastics of 10 nm in diameter, and the adsorption layer can be defined as coronas, which increased the particle size, reduced and equalized the surface hydrophobicity, and endowed nanoplastics with negative surface charges. Nanoplastics of polypropylene and polyvinylchloride materials were dissolved by LS, which could increase bioavailability of polymers and toxic additives. Aging properties represented by the nanoplastic size, polymer's molecular weight and surface chemistry altered nanoplastic transformations through modulating competition between polymer-LS and polymer-polymer interactions. Upon transferred to the alveolar air-water interface through vesicle fusion, nanoplastics could interfere with the normal biophysical function of LS through disrupting the LS ultrastructure and fluidity, and prompting collapse of the LS film. These results provide new molecular level insights into fate and toxicity of airborne nanoplastics in human respiratory system.