We carried out molecular docking calculations with Autodock 21 to rationalize the underlying molecular causes of bioactivities in PFAS and predict their interaction with target enzymes. The Supporting Information gives additional details of our molecular docking calculations. We successfully docked all PFASs into the active sites of the targets and binned the binding affinity results based on their bioactivity with the target. Figure displays one of the bioactive structures with the ester group of the CYP2C9-PFAS complex, methyl 4-