Unraveling the joint toxicity of transition-metal dichalcogenides and per- and polyfluoroalkyl substances in aqueous mediums by experimentation, machine learning and molecular dynamics

The environmental fate of transition-metal dichalcogenides (TMDCs) may be further complicated by interacting with existing pollutants, especially per- and polyfluoroalkyl substances (PFAS). However, due to their sheer volume, it is impossible to explore all possible interactions by simply utilizing experimental methods. Herein, we used two model TMDC nanosheets, molybdenum disulfide (MoS2) and tungsten disulfide (WS2), and seven PFAS to explore their interactions and subsequent impacts on model cell lines and zebrafish. Utilizing experimental methods and machine learning approaches, we showed that TMDCs-PFAS interactions can pose unique challenges due to their interaction-specific toxicity niches towards cell lines. Further in vivo experiments, together with molecular dynamics simulation, suggested that TMDCs-PFAS interactions in aqueous environments significantly increased their bioaccumulation in zebrafish towards different target organs, mostly due to the differences in loading PFAS. Such enhanced bioaccumulation increased the oxidative stress in zebrafish liver and intestine, as demonstrated by the increased reactive oxygen species (ROS) level and other enzyme activities, which eventually led to obvious histopathological alterations in the liver and intestine. Our study highlights the importance of exploring interactions between emerging and existing contaminants with state-of-art techniques in aqueous environments and its significance in safeguarding aquatic environment health.