Assessment of perfluorohexane sulfonic acid (PFHxS)-related compounds degradation potential: Computational and experimental approaches
文献类型：期刊论文
| 作者 | Zhong, Huifang; Liu, Wencheng; Li, Ningqi; Ma, Donghui; Zhao, Chunyan; Li, Juan ; Wang, Yawei; Jiang, Guibin
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| 刊名 | JOURNAL OF HAZARDOUS MATERIALS
 |
| 出版日期 | 2022-08-15 |
| 卷号 | 436期号:0页码:129240 |
| 关键词 | FILM-FORMING FOAM PERFLUOROALKYL ACIDS DRINKING-WATER SUBSTANCES PFASS SORPTION SURFACTANTS PFOA |
| ISSN号 | 0304-3894 |
| 英文摘要 | Perfluorohexane sulfonic acid (PFHxS) and PFHxS-related compounds are listed in Annex A of the Stockholm Convention without specific exemptions. Substances that potentially degrade to PFHxS are considered as their related compounds. Unfortunately, the degradation behavior of PFHxS precursors, an important basis for the corresponding chemical regulation, remains unclear. Herein, based on the hypothesis that bond dissociation enthalpy (BDE) is the determining factor for the degradation of PFHxS precursors, the BDE of PFHxS-related precursors to produceC6F13SO2 -groups was calculated. In addition, quantitative structure-activity relationship models based on partial least squares, partial least squares discrimination analysis, and support vector machine algorithms were developed to predict the BDE of 48 PFHxS precursors and distinguish the precursors with different degradation potential. Subsequent photodegradation experiments demonstrated that the order of degradation rates was consistent with that predicted by theoretical models. Importantly, perfluorohexanoic acid (PFHxA) and perfluorobutanoic acid, and not PFHxS, were detected as the degradation products of potential PFHxS precursors. Sulfonamides, phenyl unit, and other radicals in the non-nucleus part of PFHxS precursors were identified as the critical molecular segments that affect their degradation potential. Ultimately, by comparing BDE values, it was theoretically speculated that PFHxS related compounds exhibit a greater potential to generate PFHxA than PFHxS. Results in this study indicated for the first time that not all the compounds containing C6F13SO2 groups were guaranteed to degrade into PFHxS under natural conditions. |
| 源URL | [https://ir.rcees.ac.cn/handle/311016/47473]  |
| 专题 | 生态环境研究中心_环境化学与生态毒理学国家重点实验室 |
| 通讯作者 | Li, Juan |
| 作者单位 | 1.Lanzhou Univ, Sch Pharm, Lanzhou 730000, Peoples R China 2.Chinese Acad Sci, Shenzhen Inst Adv Technol, Inst Biomed & Hlth Engn, Shenzhen 518055, Peoples R China 3.Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Lab Environm Chem & Ecotoxicol, Beijing 100085, Peoples R China 4.Jianghan Univ, Sch Environm & Hlth, Hubei Key Lab Environm & Hlth Effects Persistent T, Wuhan 430056, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhong, Huifang,Liu, Wencheng,Li, Ningqi,et al. Assessment of perfluorohexane sulfonic acid (PFHxS)-related compounds degradation potential: Computational and experimental approaches[J]. JOURNAL OF HAZARDOUS MATERIALS,2022,436(0):129240. |
| APA | Zhong, Huifang.,Liu, Wencheng.,Li, Ningqi.,Ma, Donghui.,Zhao, Chunyan.,...&Jiang, Guibin.(2022).Assessment of perfluorohexane sulfonic acid (PFHxS)-related compounds degradation potential: Computational and experimental approaches.JOURNAL OF HAZARDOUS MATERIALS,436(0),129240. |
| MLA | Zhong, Huifang,et al."Assessment of perfluorohexane sulfonic acid (PFHxS)-related compounds degradation potential: Computational and experimental approaches".JOURNAL OF HAZARDOUS MATERIALS 436.0(2022):129240. |
入库方式： OAI收割
来源：生态环境研究中心
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