Per- and Polyfluoroalkyl Substances (PFAS) bioaccumulate in the human body, presenting potential health risks and cellular toxicity. Their transport mechanisms and interactions with tissues and the circulatory system require further investigation. This study investigates the interaction mechanisms of six PFAS with Human Serum Albumin (HSA) using multi-spectroscopy, DFT and a molecular dynamics approach. Multi-spectral analysis shows that perfluorononanoic acid (PFNA) has the best binding capabilities with HSA. The order of binding constants (298 K) is as follows: “Perfluorononanoic Acid (PFNA, 7.81 × 10⁶ L·mol⁻¹) > Perfluoro-2,5-dimethyl-3,6-dioxanonanoic Acid (HFPO-TA, 3.70 × 10⁶ L·mol⁻¹) > Perfluorooctanoic Acid (PFOA, 2.27 × 10⁵ L·mol⁻¹) > Perfluoro-3,6,9-trioxadecanoic Acid (PFO3DA, 1.59 × 10⁵ L·mol⁻¹) > Perfluoroheptanoic Acid (PFHpA, 4.53 × 10³ L·mol⁻¹) > Dodecafluorosuberic Acid (DFSA, 1.52 × 10³ L·mol⁻¹)”. Thermodynamic analysis suggests that PFNA and PFO3DA’s interactions with HSA are exothermic, driven primarily by hydrogen bonds or van der Waals interactions. PFHpA, DFSA, PFOA, and HFPO-TA’s interactions with HSA, on the other hand, are endothermic processes primarily driven by hydrophobic interactions. Competitive probe results show that the main HSA–PFAS binding site is in the HSA structure’s subdomain IIA. These findings are also consistent with the findings of molecular docking. Molecular dynamics simulation (MD) analysis further shows that the lowest binding energy (−38.83 kcal/mol) is fund in the HSA–PFNA complex, indicating that PFNA binds more readily with HSA. Energy decomposition analysis also indicates that van der Waals and electrostatic interactions are the main forces for the HSA–PFAS complexes. Correlation analysis reveals that DFT quantum chemical descriptors related to electrostatic distribution and characteristics like ESP and ALIE are more representative in characterizing HSA–PFAS binding. This study sheds light on the interactions between HSA and PFAS. It guides health risk assessments and control strategies against PFAS, serving as a critical starting point for further public health research.

The removal of ibuprofen (IBP) in aqueous solution using UV/H₂O₂ process was evaluated. The response surface methodology (RSM) and Box–Behnken design were employed to investigate the effects of process parameters on IBP removal, including the initial IBP concentration, H₂O₂ dosage, UV light intensity, and initial pH value of solution. The RSM model developed herein fits well with the experiments, and provides a good insight into the OH radical irritated degradation mechanisms and kinetics. High resolution accurate mass spectrometry coupled with liquid chromatography was used to identify the degradation intermediates. A total of 23 degradation products were identified, including mono-hydroxylated products and dihydroxylated products. A series of OH radical-initiated reactions, including hydroxylation, dihydroxylation, decarboxylation, demethylation, ring break, lead to the final mineralization of IBP to CO₂ and H₂O. UV/H₂O₂ technology could be a promising technology for IBP removal in aqueous solution.