期刊
ANALYTICA CHIMICA ACTA
卷 810, 期 -, 页码 61-70出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.aca.2013.12.012
关键词
Pharmaceuticals; Transformation products; Water/sediment test; Ultrahigh performance liquid chromatography/high resolution mass spectrometry; In silico data processing
资金
- German Research Foundation (DFG)
- German Academic Exchange Service (DAAD)
- FORMAS strategic grant
- BEAM research program at Stockholm University
- German Federal Environmental Foundation (DBU)
While the occurrence of pharmaceuticals in the aquatic environment has been extensively investigated, their environmental fate is less thoroughly explored. Scarce information on their transformation pathways and transformation products (TPs) limits conventional target analytical approaches. In this study, samples from water/sediment tests were analyzed by ultrahigh performance liquid chromatography interfaced with quadrupole time-of-flight mass spectrometry (UHPLC/QToF-MS). A data processing method based on peak detection, time-trend filtration and structure assignment was established to provide an efficient way for identifying the key TPs in terms of persistence; all software used for the individual steps of this method is freely available. The accurate mass and meaningful time-trends were major contributors in facilitating the isolation of plausible TP peaks. In total, 16 TPs from 9 parent pharmaceuticals were identified. Eleven out of the 16 TPs were confirmed by corresponding reference standards; no standards were available for the remaining TPs. For additional 6 potential TPs, a molecular formula was suggested but no additional structural information could be generated. Among the TPs identified in the water/sediment tests, carbamazepine-10,11-epoxide (parent: carbamazepine), saluamine (parent: furosemide), chlorothiazide and 4-amino-6-chloro-1,3-benzenedisulfonamide (parent of both: hydrochlorothiazide), and 1-naphthol (parent: propranolol) accumulated over the entire incubation period of 35 days. (C) 2013 Elsevier B.V. All rights reserved.
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