Simulation modelling the structure related bioaccumulation and biomagnification of per- and polyfluoroalkyl substances in aquatic food web

Until now, there is no bioaccumulation model to predict bioaccumulation of polyfluoroalkyl substances (PFASs) in aquatic organisms due to their unique amphiphilic properties. For the first time, protein contents instead of lipid contents of organisms were used in bioaccumulation models to predict the concentrations and reveal the accumulation mechanisms of PFASs in various aquatic organisms, based on the available data. Comparison between the modeled and measured results indicated the models were promising to predict the PFAS concentrations in the fishes at different trophic levels very well, as well as their bioaccumulation factors (BAF) and trophic magnification factors (TMF) of PFASs in fish. Both water and sediment are important exposure sources of PFASs in aquatic organisms. As the two main uptake pathways, the contribution of gill respiratory decreases while that of dietary intake increases with the chain length of PFASs increasing. Fecal excretion and gill respiration are the main pathways for fish to eliminate PFASs, and their relative contributions increase and decrease respectively with chain length. The short-chain (C6–C8) perfluoroalkyl acids (PFAAs) are greatly eliminated via gill respiratory quickly, leading to their very low BAFs. As the carbon chain length increases, dietary intake becomes dominant in the uptake, while elimination is mainly through fecal excretion with relatively low rates, especially in the fishes with high protein contents. For the very long chain (C12–C16) PFASs, they are very difficult to excrete with a low total elimination rate constant (kₑ = 0.463–0.743 d⁻¹), thus leading to their high BAFs and TMFs. The high intake rate but low elimination rate, as well as the high water and sediment concentrations together contribute to the highest accumulated concentration perfluorooctane sulfonic acid in the fish of Taihu Lake.