Potential human accumulation difference of polyhalogenated carbazoles pollutants
MA Jun-chao1,2, QIN Chao2, WANG Ze-ming2, LI Ze-kai2, GAO Yan-zheng2
1. School of Biological and Environmental Engineering, Chaohu Regional Collaborative Technology Service Center for Rural Revitalization, Chaohu University, Hefei 238000, China; 2. Institute of Organic Contaminant Control and Soil Remediation, Nanjing Agricultural University, Nanjing 210095, China
摘要 To evaluate the potential human accumulation difference and mechanism of polyhalogenated carbazoles (PHCZs), this study chose human serum albumin (HSA) as a model protein and used spectroscopy and quantum chemical calculations to analyze the interaction effects between HSA and four typical PHCZs, i.e., 3-bromocarbazole (3BCZ), 2,7-dibromocarbazole (27BCZ), 3,6-dibromocarbazole (36BCZ), and 3,6-dichlorocarbazole (36CCZ). All four PHCZs could bind to site 2 of HSA, with the order of intermolecular binding strength as follows: 36BCZ (3.89×105L/mol) > 36CCZ (3.41×105L/mol) > 3BCZ (1.43×105L/mol) > 27BCZ (2.95×104L/mol). Due to the better stability of intermolecular binding and minimal damage to the HSA structure, different PHCZs may have a stronger potential for bioaccumulation in the human body. Quantum chemical calculations indicated that the size and distribution of the negative molecular surface electrostatic potential area of PHCZs played a decisive role in intermolecular binding. This study revealed the potential human accumulation difference and mechanism of common PHCZs, which is of great guiding significance for identifying the types of PHCZs that need to be monitored and controlled in the environment, as well as for the human health risk assessment of PHCZs.
Abstract：To evaluate the potential human accumulation difference and mechanism of polyhalogenated carbazoles (PHCZs), this study chose human serum albumin (HSA) as a model protein and used spectroscopy and quantum chemical calculations to analyze the interaction effects between HSA and four typical PHCZs, i.e., 3-bromocarbazole (3BCZ), 2,7-dibromocarbazole (27BCZ), 3,6-dibromocarbazole (36BCZ), and 3,6-dichlorocarbazole (36CCZ). All four PHCZs could bind to site 2 of HSA, with the order of intermolecular binding strength as follows: 36BCZ (3.89×105L/mol) > 36CCZ (3.41×105L/mol) > 3BCZ (1.43×105L/mol) > 27BCZ (2.95×104L/mol). Due to the better stability of intermolecular binding and minimal damage to the HSA structure, different PHCZs may have a stronger potential for bioaccumulation in the human body. Quantum chemical calculations indicated that the size and distribution of the negative molecular surface electrostatic potential area of PHCZs played a decisive role in intermolecular binding. This study revealed the potential human accumulation difference and mechanism of common PHCZs, which is of great guiding significance for identifying the types of PHCZs that need to be monitored and controlled in the environment, as well as for the human health risk assessment of PHCZs.
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