利用非目标分子网络方法鉴定土壤中的新型碘化多氟醚酸和其他新出现的全氟辛烷磺酸

IF 10.8 1区 环境科学与生态学 Q1 ENGINEERING, ENVIRONMENTAL
Yuyan Ji, Yitao Pan, Xinchen Miao, Congcong Wang, Nan Sheng, Zhaoben Su, Leo W. Y. Yeung, Jiayin Dai
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引用次数: 0

摘要

尽管高分辨率筛选技术取得了进步,但在没有事先结构信息的情况下,鉴定新型全氟烷基和多氟烷基物质(PFAS)仍然具有挑战性。鉴于此,我们提出并实现了一种新的数据驱动算法来计算PFAS之间的光谱相似度,便于分子网络的生成,以筛选未知化合物。利用该方法,在中国山东省某工业园区附近的土壤样品中鉴定出了12种不同类别的81种PFAS,其中包括首次报道的12种碘取代PFAS。其中,成功合成了四种碘取代多氟醚磺酸盐(I-PFESA)的标准物,可以进行结构确认和随后的定量分析。虽然土壤样品中∑I-PFESA的中位浓度(0.74 ng/g dw)低于∑H-PFESA(氢取代,61.96 ng/g dw)和∑Cl-PFESA(氯取代,2.98 ng/g dw),但对斑马鱼的胚胎毒性试验表明,相同链长的6:2 I-PFESA比6:2 Cl-PFESA具有更大的毒性。这突出表明需要对I-PFESA的毒性效应进行更仔细的检查。值得注意的是,该算法基于新颖的PFAS光谱相似性,为I-PFESA的环境行为和转化提供了新的视角,尽管需要进一步研究阐明其毒性的潜在机制。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Identification of Novel Iodinated Polyfluoroalkyl Ether Acids and Other Emerging PFAS in Soils Using a Nontargeted Molecular Network Approach

Identification of Novel Iodinated Polyfluoroalkyl Ether Acids and Other Emerging PFAS in Soils Using a Nontargeted Molecular Network Approach
Despite advancements in high-resolution screening techniques, the identification of novel perfluoroalkyl and polyfluoroalkyl substances (PFAS) remains challenging without prior structural information. In view of this, we proposed and implemented a new data-driven algorithm to calculate spectral similarity among PFAS, facilitating the generation of molecular networks to screen for unknown compounds. Using this approach, 81 PFAS across 12 distinct classes were identified in soil samples collected near an industrial park in Shandong Province, China, including the first reported occurrence of 12 iodine-substituted PFAS. Among them, the standards of four iodine-substituted polyfluorinated ether sulfonates (I-PFESA) were successfully synthesized, enabling structural confirmation and subsequent quantitative analysis. Although the median concentration of ∑I-PFESA (0.74 ng/g dw) in soil samples was lower than that of ∑H-PFESA (hydrogen-substituted, 61.96 ng/g dw) and ∑Cl-PFESA (chlorine-substituted, 2.98 ng/g dw), embryotoxicity assays in zebrafish revealed that 6:2 I-PFESA exhibited greater toxicity compared to 6:2 Cl-PFESA of the same chain length. This highlights the need for a closer examination of the toxic effects of I-PFESA. Notably, the proposed algorithm, based on novel PFAS spectral similarity, provides new perspectives on the environmental behavior and transformation of I-PFESA, although further investigation is required to elucidate the underlying mechanisms of their toxicity.
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来源期刊
环境科学与技术
环境科学与技术 环境科学-工程:环境
CiteScore
17.50
自引率
9.60%
发文量
12359
审稿时长
2.8 months
期刊介绍: Environmental Science & Technology (ES&T) is a co-sponsored academic and technical magazine by the Hubei Provincial Environmental Protection Bureau and the Hubei Provincial Academy of Environmental Sciences. Environmental Science & Technology (ES&T) holds the status of Chinese core journals, scientific papers source journals of China, Chinese Science Citation Database source journals, and Chinese Academic Journal Comprehensive Evaluation Database source journals. This publication focuses on the academic field of environmental protection, featuring articles related to environmental protection and technical advancements.
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