Risk assessment of environmental hazards originating from xenobiotics extensively used worldwide (e.g., pharmaceuticals, bisphenols, or preservatives) requires a combined study of their effects, mobility, dissipation mechanisms, and subsequent transformation product identification and evaluation. We have developed an efficient accelerated solvent extraction method for a broad range of micropollutants of variable physical-chemical properties in soils to enable more accurate hazard characterisation. Micropollutant recoveries from freeze-dried soils were 60–120%, with the exception of atorvastatin, fexofenadine, and telmisartan, which had reduced recoveries (40–66%). The observed matrix effect ranged from −26% to 17% and was corrected by the matrix matching standard for quantitative analysis. The method allows sensitive and reliable determination of a wide range of analytes in soil samples and, consequently, qualitative analysis of transformation products (TP) with variable physicochemical properties. We identified TPs of five compounds (venlafaxine, telmisartan, valsartan, atorvastatin, and sertraline) by applying suspect and non-targeted data analyses. To our knowledge, the transformation product of atorvastatin was reported for the first time. All others were found in soil or other matrices. Valsartan (formed valsartan acid) and atorvastatin (transformed probably by oxidative decarboxylation of beta, delta dihydroxy heptanoic acid chain to propionic acid) were modified to a relatively large extent. All other compounds identified were only hydroxylated (sertraline and telmisartan) or demethylated (venlafaxine). We estimated the stability and presence of the identified TPs based on the constructed time trends and the ratio between TP formation and degradation rates. We demonstrated how valuable a non-targeted approach can be for complex evaluation of the fate and effect of soil pollutants.

中文翻译：

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通过非靶向高分辨率质谱方法从土壤消散实验中识别有机微污染物的转化产物：我们能否获得比转化产物身份更多的信息？

对世界范围内广泛使用的异生物质（例如药物、双酚或防腐剂）产生的环境危害进行风险评估需要对其影响、迁移性、消散机制以及随后的转化产物识别和评估进行综合研究。我们开发了一种高效的加速溶剂萃取方法，适用于土壤中各种物理化学性质各异的微污染物，以实现更准确的危害特征描述。冻干土壤中微污染物的回收率为 60-120%，但阿托伐他汀、非索非那定和替米沙坦除外，它们的回收率较低 (40-66%)。观察到的基质效应范围为-26%至17%，并通过定量分析的基质匹配标准进行校正。该方法可以灵敏、可靠地测定土壤样品中的多种分析物，从而对具有可变理化性质的转化产物 (TP) 进行定性分析。我们通过应用可疑和非靶向数据分析，确定了五种化合物（文拉法辛、替米沙坦、缬沙坦、阿托伐他汀和舍曲林）的 TP。据了解，阿托伐他汀的转化产物为首次报道。所有其他物质均在土壤或其他基质中发现。缬沙坦（形成缬沙坦酸）和阿托伐他汀（可能通过β，δ二羟基庚酸链氧化脱羧转化为丙酸）进行了相对较大程度的修饰。确定的所有其他化合物仅是羟基化的（舍曲林和替米沙坦）或去甲基化的（文拉法辛）。我们根据构建的时间趋势以及 TP 形成率与降解率之间的比率估计了已识别 TP 的稳定性和存在性。我们证明了非靶向方法对于土壤污染物的命运和影响的复杂评估有多么有价值。