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dc.contributor.authorKern, Susanne-
dc.contributor.authorFenner, Kathrin-
dc.contributor.authorSinger, Heinz P.-
dc.contributor.authorSchwarzenbach, René P.-
dc.contributor.authorHollender, Juliane-
dc.date.accessioned2022-01-21T16:24:21Z-
dc.date.available2022-01-21T16:24:21Z-
dc.date.issued2009-09-15-
dc.identifier.issn0013-936Xde_CH
dc.identifier.issn1520-5851de_CH
dc.identifier.urihttps://digitalcollection.zhaw.ch/handle/11475/23987-
dc.description.abstractTransformation products (TPs) of organic contaminants in aquatic environments are still rarely considered in water quality and chemical risk assessment, although they have been found in concentrations that are of concern. Since many different TPs can potentially be formed in the environment and analytical standards are typically lacking for these compounds, knowledge on the prevalence of TPs in aquatic environments is fragmentary. In this study, an efficient procedure was therefore developed to comprehensively screen for large numbers of potential TPs in environmental samples. It is based on a target list of plausible TPs that has been assembled using the University of Minnesota Pathway Prediction System (UM-PPS) for the computer-aided prediction of products of microbial metabolism and an extensive search for TPs reported in the scientific literature. The analytical procedure for screening of the compounds on the target list has been developed to allow for the detection of a broad range of compounds in complex environmental samples in the absence of commercially available reference standards. It includes solid phase extraction with broad enrichment efficiency, followed by liquid chromatography and tandem mass spectrometry with high mass resolution and accuracy. The identification of target TPs consisted of extracting the exact mass from the chromatogram, selecting peaks of sufficient intensity, checking the plausibility of the retention time, and interpreting mass spectra. The procedure was used to screen for TPs of 52 pesticides, biocides, and pharmaceuticals in seven representative surface water samples from different regions in Switzerland. Altogether, 19 TPs were identified, including both some well-known and commonly detected TPs, and some rarely reported ones (e.g., biotransformation products of the pharmaceuticals venlafaxine and verapamil, or of the pesticide azoxystrobin). Overall, the rather low number of TPs detected suggests that TPs may not pose a problem of unexpected magnitude for aquatic resources.de_CH
dc.language.isoende_CH
dc.publisherAmerican Chemical Societyde_CH
dc.relation.ispartofEnvironmental Science & Technologyde_CH
dc.rightsLicence according to publishing contractde_CH
dc.subjectMethacrylatede_CH
dc.subjectOrganic chemicalde_CH
dc.subjectPesticidede_CH
dc.subjectPyrimidinede_CH
dc.subjectStrobilurinde_CH
dc.subjectSurface propertyde_CH
dc.subjectWaterde_CH
dc.subjectWater pollutant, chemicalde_CH
dc.subjectComputer graphicde_CH
dc.subjectMass spectrometryde_CH
dc.subject.ddc540: Chemiede_CH
dc.titleIdentification of transformation products of organic contaminants in natural waters by computer-aided prediction and high-resolution mass spectrometryde_CH
dc.typeBeitrag in wissenschaftlicher Zeitschriftde_CH
dcterms.typeTextde_CH
zhaw.departementLife Sciences und Facility Managementde_CH
zhaw.organisationalunitInstitut für Chemie und Biotechnologie (ICBT)de_CH
dc.identifier.doi10.1021/es901979hde_CH
dc.identifier.pmid19806739de_CH
zhaw.funding.euNode_CH
zhaw.issue18de_CH
zhaw.originated.zhawNode_CH
zhaw.pages.end7046de_CH
zhaw.pages.start7039de_CH
zhaw.publication.statuspublishedVersionde_CH
zhaw.volume43de_CH
zhaw.publication.reviewPeer review (Publikation)de_CH
zhaw.author.additionalNode_CH
zhaw.display.portraitYesde_CH
Appears in collections:Publikationen Life Sciences und Facility Management

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Kern, S., Fenner, K., Singer, H. P., Schwarzenbach, R. P., & Hollender, J. (2009). Identification of transformation products of organic contaminants in natural waters by computer-aided prediction and high-resolution mass spectrometry. Environmental Science & Technology, 43(18), 7039–7046. https://doi.org/10.1021/es901979h
Kern, S. et al. (2009) ‘Identification of transformation products of organic contaminants in natural waters by computer-aided prediction and high-resolution mass spectrometry’, Environmental Science & Technology, 43(18), pp. 7039–7046. Available at: https://doi.org/10.1021/es901979h.
S. Kern, K. Fenner, H. P. Singer, R. P. Schwarzenbach, and J. Hollender, “Identification of transformation products of organic contaminants in natural waters by computer-aided prediction and high-resolution mass spectrometry,” Environmental Science & Technology, vol. 43, no. 18, pp. 7039–7046, Sep. 2009, doi: 10.1021/es901979h.
KERN, Susanne, Kathrin FENNER, Heinz P. SINGER, René P. SCHWARZENBACH und Juliane HOLLENDER, 2009. Identification of transformation products of organic contaminants in natural waters by computer-aided prediction and high-resolution mass spectrometry. Environmental Science & Technology. 15 September 2009. Bd. 43, Nr. 18, S. 7039–7046. DOI 10.1021/es901979h
Kern, Susanne, Kathrin Fenner, Heinz P. Singer, René P. Schwarzenbach, and Juliane Hollender. 2009. “Identification of Transformation Products of Organic Contaminants in Natural Waters by Computer-Aided Prediction and High-Resolution Mass Spectrometry.” Environmental Science & Technology 43 (18): 7039–46. https://doi.org/10.1021/es901979h.
Kern, Susanne, et al. “Identification of Transformation Products of Organic Contaminants in Natural Waters by Computer-Aided Prediction and High-Resolution Mass Spectrometry.” Environmental Science & Technology, vol. 43, no. 18, Sept. 2009, pp. 7039–46, https://doi.org/10.1021/es901979h.


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