Abstract
Industrial emissions have been identified as significant contributors to polyhalogenated carbazoles (PHCZs), a novel pollutant in the environment. Enhancing the health risk assessment of PHCZs is imperative, particularly for 1,3,6,8-tetrabromocarbazole (1368BCZ), the most commonly detected PHCZs in the environment. This study revealed that 1368BCZ could bind to the important transporters, human serum albumin (HSA), with high binding constant (KA: 1.02 × 105 L/mol). 1368BCZ primary bound to the HSA binding site 2, and the impact of 1368BCZ on HSA structure was minimal, indicating 1368BCZ may has strong accumulation in human. Theoretical analysis indicated that the uniformly distributed molecular surface electrostatic potential of the 1368BCZ molecule was crucial for its strong binding affinity to HSA. van der Waals forces serve as the primary interaction force stabilizing this binding. Further model predictions results showed that 1368BCZ may cause various toxic effects including hepatotoxicity, neurotoxicology, mutagenicity, etc. In summary, this study revealed the potential human health risks associated with 1368BCZ, providing an important basis for the formulation of relevant environmental control standards.
Published Version
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