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Novel insights into the dehalogenation mechanism and ecotoxicity assessment of 6:2 Cl-PFESA from density functional theory calculations

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Emerging Contaminants 2024年第2期10卷 115-122页

作者： Youxin Xu Chenxi Zhang Zhe Wang Bing Chen Xiaomin Sun Shuguang Wang Huifang Tian Institute of Environmental Biotechnology and Functional Materials School of Environmental Science and EngineeringShandong UniversityQingdaoShandong266237China Shandong Engineering Laboratory for Clean Utilization of Chemical Resources Weifang University of Science and TechnologyWeifang262700China Northern Region Persistent Organic Pollution Control(NRPOP)Laboratory Faculty of Engineering and Applied ScienceMemorial University of NewfoundlandSt.John'sNLA1B 3X5Canada Environment Research Institute Shandong UniversityQingdaoShandong266237China Sino-French Research Institute for Ecology and Environment(ISFREE) Shandong UniversityQingdaoShandong266237China

The electroplating industry is the main source of 6:2 chlorinated polyfluorinated ether sulfonate(6:2 Cl-PFESA)pollution,which presents risks to human health and the *** is therefore crucial to develop effective 6:2 Cl-PFESA degradation *** oxidation is a potential treatment method for 6:2 Cl-PFESA due to its outstanding oxidative degradability following the generation of the sulfate radical(SO_(4)^(•−))and hydroxyl radical(•OH).It has proven difficult to acquire a full understanding of the reaction mechanism and formation of intermediate(IM)products through conventional experimental studies because they are costly and ***,a theoretical analysis method based on density functional theory(DFT)calculations was *** DFT results showed that electron transfer for the degradation of 6:2 Cl-PFESA could be initiated by the protonated sulfate radical(HSO_(4)•,ΔG≠SET=9.16 kcal/mol),rather than SO4•−(ΔG≠SET=41.60 kcal/mol).After desulfonation,the reaction underwent stepwise decarboxylation cycles under the action of•OH,leading to the elimination of the CF_(2) units until there was complete mineralization into HCl,HF,and CO_(2).Furthermore,the IMs and the end products of 6:2 Cl-PFESA were evaluated using ECOSAR and TEST *** low bioaccumulation of the short-chain IMs meant that they could be considered safe in terms of ecotoxicity and health *** research determined the theoretical and mechanistic basis of the effects of persulfate in the treatment of water containing 6:2 Cl-PFESA,and its structural analogues.

关键词： Active free radicals Dehalogenation reaction Degradation mechanisms Theoretical prediction ecotoxicity assessment

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Evaluation of the Toxic Effects of Heavy Metals and Endocrine-Disrupting Chemicals to the Marine Dinoflagellate Prorocentrum minimum

Evaluation of the Toxic Effects of Heavy Metals and Endocrin...

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2012年环境污染与大众健康学术会议

作者： Vinitha Ebenezer Jang-Seu Ki Department of Green Life Science Sangmyung University Seoul-110-743 South Korea

Microalgae are bioindicators for risk assessment and development of environmental regulations for heavy metals and other emerging toxicants in marine environments. In this study, we evaluated the toxic effects of the heavy metals Cd, Pb, and Ni, and the endocrine disrupting chemicals （EDCs） polychlorinated biphenyl （PCB）, endosulfan （ES）, and metolachlor （MC） on the marine dinoflagellate Prorocentrum minimum. Toxicity assays showed that cell count and chlorophyll a level decreased with increased toxicant concentrations in all cases. EC 50 -72 h for the test chemicals were as follows: Cd, 2.78 mg L -1;Pb, 3.49 mg L -1;Ni, 0.64 mg L -1;PCB, 8.0 μg L -1;ES, 0.025 mg L -1;MC, 0.079 mg L -1 . These data suggested that the sensitivity pattern of P. minimum to heavy metals was Ni ＞ Cd ＞ Pb;three EDCs were mostly sensitive, and the PCB was highly toxic. This study provides essential data on the toxic effects of heavy metals and newly introduced EDCs on marine dinoflagellate.

关键词： Dinoflagellate Prorocentrum ecotoxicity assessment EC50 , heavy metals EDCs

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