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In Silico Supported Nontarget Analysis of Contaminants of Emerging Concern: Increasing Confidence in Unknown Identification in Wastewater and Surface Waters
ACS ES&T Water Pub Date : 2021-08-01 , DOI: 10.1021/acsestwater.1c00105
Luisa F. Angeles 1 , Lahiruni M. Halwatura 1 , Jonathan P. Antle 2 , Scott Simpson 2 , Caroline M.B. Jaraula 3 , Diana S. Aga 1
Affiliation  

Nontarget analysis using liquid chromatography–high resolution mass spectrometry (LC–HRMS) is a valuable approach in characterizing for contaminants of emerging concern (CECs) in the environment. In this study, wastewater and surface water samples from three locations in Manila, Philippines were analyzed for CECs using a nontarget analysis approach with an LC-Orbitrap. A previously optimized semiautomated workflow was used for data processing with Compound Discoverer. A total of 157 compounds were identified, with 21 confirmed with reference standards, 83 confirmed with evidence from a mass spectral library (mzCloud), and 53 tentatively identified using in silico fragmentation (MetFrag). These compounds include pharmaceuticals such as antibiotics, antifungal, and antihypertensive compounds, human metabolites, natural products, pesticides, and industrial chemicals. Compounds confirmed with reference standards include antibiotics ciprofloxacin, clarithromycin, acetyl-sulfamethoxazole, and trimethoprim (2 to 19 ng/L), and antifungal compounds carbendazim and climbazole (3–47 ng/L). The pesticides diethyltoluamide (DEET) and diuron were also detected (37 ng/L). The utility of a preliminary multivariable linear regression quality structure-retention relationship (QSRR) model based on quantum chemical molecular descriptors is demonstrated. This study demonstrates the importance of using tools and software that are helpful for annotating HRMS data and reporting detections according to a standardized classification system. The detection of several CECs in wastewater and surface water samples show the importance of performing nontarget analysis in determining occurrence of CECs in the environment.

中文翻译:

计算机支持的新兴污染物非目标分析:提高对废水和地表水中未知物识别的信心

使用液相色谱-高分辨质谱 (LC-HRMS) 进行非目标分析是表征环境中新出现的污染物 (CEC) 的一种有价值的方法。在本研究中,使用非目标分析方法和 LC-Orbitrap 分析了菲律宾马尼拉三个地点的废水和地表水样品中的 CEC。之前优化的半自动化工作流程用于使用 Compound Discoverer 进行数据处理。共鉴定出 157 种化合物,其中 21 种通过参考标准确认,83 种通过质谱库 (mzCloud) 的证据确认,53 种使用计算机碎裂 (MetFrag) 初步鉴定。这些化合物包括药物,如抗生素、抗真菌剂和抗高血压化合物、人体代谢物、天然产物、杀虫剂、和工业化学品。参考标准确认的化合物包括抗生素环丙沙星、克拉霉素、乙酰磺胺甲恶唑和甲氧苄啶(2 至 19 ng/L),以及抗真菌化合物多菌灵和克洛姆唑(3-47 ng/L)。还检测到农药二乙基甲苯甲酰胺 (DEET) 和敌草隆 (37 ng/L)。证明了基于量子化学分子描述符的初步多变量线性回归质量结构保留关系 (QSRR) 模型的效用。这项研究证明了使用有助于根据标准化分类系统注释 HRMS 数据和报告检测的工具和软件的重要性。
更新日期:2021-08-13
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