Federal Institute of Hydrology, Am Mainzer Tor 1, 56068, Koblenz, Germany.
Federal Institute of Hydrology, Am Mainzer Tor 1, 56068, Koblenz, Germany.
Water Res. 2020 Jul 1;178:115703. doi: 10.1016/j.watres.2020.115703. Epub 2020 Apr 2.
Non-target screening of water samples from the Nidda river basin in central Germany was conducted with the goal to identify previously unknown chemical contaminants and their emission sources. The focus was on organic, water-borne contaminants which were not typical to municipal wastewater. Grab samples of river water from 13 locations on the Nidda and 15 of its tributaries, in sum 112 samples, were analysed with high resolution LC-QToF-MS/MS. To facilitate the identification of substances, features originating from the same compound such as adducts and isotopologues as well as in-source fragments and species with multiple charge states were registered and grouped by a componentization step utilizing both retention times and peak shapes of the features to combine them in a single component. This led to a reduction of the number of features by an average of 1235 per sample (46%). These grouped features were prioritized if these were detected only in specific tributaries or specific river sections, reducing the number of components by an average of 913 per sample (78%). In addition, grouped features were labelled as typically found in municipal wastewater by combining data from 16 wastewater treatment plants located across Germany and Switzerland and comparing this to components detected in the Nidda basin. These were removed, leading to a further reduction of components by an average of 72 per sample (30%) for an average total reduction of 2536 per sample (93%). Finally, nine compounds, with emission sources in three specific tributaries, were identified, including the textile additive Nylostab S-EED®, which was previously not known to be an environmental contaminant, as well as naturally occurring compounds such as highly toxic microcystins.
本研究对德国中部奈达河流域的水样进行了非靶向筛查，旨在识别先前未知的化学污染物及其排放源。研究重点是那些不属于典型城市污水的、水中有机污染物。采集了奈达河及其 15 条支流 13 个地点的河水水样，共 112 个水样，利用高分辨 LC-QToF-MS/MS 进行分析。为了便于鉴定物质，对来自同一化合物的特征，如加合物和同位素峰以及源内碎片和多电荷态物质进行了注册和分组，利用特征的保留时间和峰形在一个成分化步骤中对它们进行分组，从而将它们组合成一个单一的成分。这使得每个样品的特征数量平均减少了 1235 个（46%）。如果这些特征仅在特定的支流或特定的河段中被检测到，则对这些分组特征进行优先排序，从而使每个样品的成分数量平均减少 913 个（78%）。此外，通过结合来自德国和瑞士 16 个污水处理厂的数据，并将其与奈达河流域检测到的成分进行比较，对标记为通常存在于城市污水中的分组特征进行了去除，从而使每个样品的成分数量平均进一步减少了 72 个（30%），平均每个样品总共减少了 2536 个（93%）。最后，在三个特定的支流中确定了 9 种化合物，包括以前未知的环境污染物纺织添加剂 Nylostab S-EED®，以及天然存在的化合物，如剧毒的微囊藻毒素。
