提高全球环境样本中新兴污染物可疑筛查的覆盖率和可信度。

Increased coverage and high confidence in suspect screening of emerging contaminants in global environmental samples.

机构信息

Department of Chemistry, The State University of New York at Buffalo, Buffalo, New York 14260, United States.

Department of Chemistry, The State University of New York at Buffalo, Buffalo, New York 14260, United States; Laboratoire Biogéochimie des Contaminants Organiques, Ifremer, F-44311, Nantes, France.

出版信息

J Hazard Mater. 2021 Jul 15;414:125369. doi: 10.1016/j.jhazmat.2021.125369. Epub 2021 Feb 11.

Abstract

Suspect screening using liquid chromatography with high resolution mass spectrometry provides an opportunity for expanding the detection coverage of emerging contaminants in the environment. Screening workflows may suffer from high frequency of false positives or insufficient confidence in the identification of compounds; however, stringent criteria could lead to high false negatives. A workflow must have a balanced criteria, both selective and sensitive, to be able to identify real features without missing low abundant features traceable to analytes of interest. A highly selective (87%) and sensitive (97%) workflow was developed by characterizing the occurrence of contaminants in wastewater and surface water from Hong Kong, India, Philippines, Sweden, Switzerland, and the U.S. Sixty-eight contaminants were identified and confirmed with reference standards, including pharmaceuticals, pesticides, and industrial chemicals. The antimicrobials metronidazole, clindamycin, linezolid, and rifaximin were detected. Notably, antifungal compounds were detected in samples from six countries, with levels up to 1380 ng/L. Amoxicillin transformation products, penilloic acid (285-8047 ng/L) and penicilloic acid (107 ng/L), were confirmed for the first time with reference standards in wastewater samples from India, Sweden, and U.S. This workflow provides an efficient approach to broad-scale identification of emerging contaminants using publicly-available databases for suspect screening and prioritization.

摘要

使用液相色谱-高分辨质谱进行可疑物筛查为扩大环境中新兴污染物的检测范围提供了机会。筛查工作流程可能会出现假阳性的频率较高或对化合物鉴定的置信度不足的问题;然而,过于严格的标准可能导致假阴性率较高。工作流程必须具有平衡的标准,既要有选择性,也要有灵敏性,以便能够识别真实特征,而不会错过可追踪到感兴趣分析物的低丰度特征。通过对来自中国香港、印度、菲律宾、瑞典、瑞士和美国的废水和地表水的污染物进行特征描述,开发了一种高选择性(87%)和灵敏性(97%)的工作流程。使用参考标准鉴定并确认了 68 种污染物,包括药品、农药和工业化学品。检测到了甲硝唑、克林霉素、利奈唑胺和利福昔明等抗生素。值得注意的是,在来自六个国家的样本中检测到了抗真菌化合物,水平高达 1380ng/L。在来自印度、瑞典和美国的废水样本中,首次使用参考标准确认了阿莫西林转化产物(285-8047ng/L 的苯异恶唑酸和 107ng/L 的苯氧乙酸)。该工作流程为使用公开可用的可疑物筛查和优先级数据库对新兴污染物进行大规模识别提供了一种有效的方法。

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