Eawag, Swiss Federal Institute of Aquatic Science and Technology, 8600 Dubendorf, Switzerland.
Environ Sci Technol. 2010 Sep 1;44(17):6621-7. doi: 10.1021/es100970m.
During wastewater treatment, many organic micropollutants undergo microbially mediated reactions resulting in the formation of transformation products (TPs). Little is known on the reaction pathways that govern these transformations or on the occurrence of microbial TPs in surface waters. Large sets of biotransformation data for organic micropollutants would be useful for assessing the exposure potential of these TPs and for enabling the development of structure-based biotransformation prediction tools. The objective of this work was to develop an efficient procedure to allow for high-throughput elucidation of TP structures for a broad and diverse set of xenobiotics undergoing microbially mediated transformation reactions. Six pharmaceuticals and six pesticides were spiked individually into batch reactors seeded with activated sludge. Samples from the reactors were separated with HPLC and analyzed by linear ion trap-orbitrap mass spectrometry. Candidate TPs were preliminarily identified with an innovative post-acquisition data processing method based on target and non-target screenings of the full-scan MS data. Structures were proposed following interpretation of MS spectra and MS/MS fragments. Previously unreported microbial TPs were identified for the pharmaceuticals bezafibrate, diazepam, levetiracetam, oseltamivir, and valsartan. A variety of previously reported and unreported TPs were identified for the pesticides. The results showed that the complementary use of the target and non-target screening methods allowed for a more comprehensive interpretation of the TPs generated than either would have provided individually.
在废水处理过程中,许多有机微量污染物经历微生物介导的反应,导致转化产物 (TP) 的形成。对于控制这些转化的反应途径或在地表水微生物 TP 的发生情况,人们知之甚少。大量的有机微量污染物生物转化数据对于评估这些 TP 的暴露潜力以及开发基于结构的生物转化预测工具非常有用。本工作的目的是开发一种有效的方法,以允许高通量阐明微生物介导转化反应的广泛而多样的一组外源化合物的 TP 结构。将六种药物和六种农药分别注入接种有活性污泥的分批式反应器中。从反应器中取出的样品用 HPLC 分离,并用线性离子阱-轨道阱质谱仪分析。候选 TP 用一种基于全扫描 MS 数据的目标和非目标筛选的创新后采集数据处理方法进行初步鉴定。根据 MS 光谱和 MS/MS 碎片的解释提出了结构。对于药物非诺贝特、地西泮、左乙拉西坦、奥司他韦和缬沙坦,鉴定出了以前未报道的微生物 TP。对于农药,鉴定出了各种以前报道和未报道的 TP。结果表明,目标和非目标筛选方法的互补使用允许比单独使用任何一种方法更全面地解释所产生的 TP。