Background

In surface waters, using liquid chromatography coupled to high resolution mass spectrometry (LC-HRMS), typically large numbers of chemical signals often with high peak intensity remain unidentified. These chemical signals may represent natural compounds released from plants, animals and microorganisms, which may contribute to the cumulative toxic risk. Thus, attempts were made to identify natural compounds in significant concentrations in surface waters by identifying overlapping LC-HRMS peaks between extracts of plants abundant in the catchment and river waters using a non-target screening (NTS) work flow.

Results

The result revealed the presence of several thousands of overlapping peaks between water—and plants from local vegetation. Taking this overlap as a basis, 12 SPMs from different compound classes were identified to occur in river waters with flavonoids as a dominant group. The concentrations of the identified compounds ranged from 0.02 to 5 µg/L with apiin, hyperoside and guanosine with highest concentrations. Most of the identified compounds exceeded the threshold for toxicological concern (TTC) (0.1 µg/L) for non-genotoxic and non-endocrine disrupting chemicals in drinking water often by more than one order of magnitude.

Conclusion

Our results revealed the contribution of chemicals eluted from the vegetation in the catchment to the chemical load in surface waters and help to reduce the number of unknowns among NTS high-intensity peaks detected in rivers. Since secondary plant metabolites (SPMs) are often produced for defence against other organisms and since concentrations ranges are clearly above TTC a contribution to toxic risks on aquatic organisms and impacts on drinking water safety cannot be excluded. This demands for including these compounds into monitoring and assessment of water quality.

中文翻译：

---

用于检测河水中植物代谢物的非目标筛选

背景

在地表水中，使用液相色谱与高分辨率质谱法（LC-HRMS）结合，通常无法识别通常具有高峰强度的大量化学信号。这些化学信号可能代表从植物，动物和微生物释放的天然化合物，可能会加剧累积的毒性风险。因此，通过使用非目标筛选（NTS）工作流程，通过在流域内丰富的植物提取物和河水之间鉴定出重叠的LC-HRMS峰，试图鉴定地表水中的高浓度天然化合物。

结果

结果表明水与本地植被的植物之间存在数千个重叠的峰。以这种重叠为基础，在以黄酮类为主要成分的河水中发现了来自不同化合物类别的12种SPM。所确定的化合物的浓度范围为0.02至5 µg / L，其中最高浓度是芹菜素，高糖苷和鸟苷。对于饮用水中非遗传毒性和非内分泌干扰化学物质，大多数鉴定出的化合物超过了毒性关注阈值（TTC）（0.1 µg / L），通常超过一个数量级。

结论

我们的结果揭示了流域植被中洗脱出的化学物质对地表水化学负荷的贡献，并有助于减少在河流中检测到的NTS高强度峰中的未知数。由于通常会产生次生植物代谢物（SPM）来防御其他生物，并且由于浓度范围明显高于TTC，因此不能排除对水生生物毒性风险和对饮用水安全的影响。这就要求将这些化合物包括在水质的监测和评估中。