Application of preparative capillary gas chromatography (pcGC), automated structure generation and mutagenicity prediction to improve effect-directed analysis of genotoxicants in a contaminated groundwater.

Environmental Science and Pollution Research International
Cornelia MeinertWerner Brack

Abstract

The importance of groundwater for human life cannot be overemphasised. Besides fulfilling essential ecological functions, it is a major source of drinking water. However, in the industrial area of Bitterfeld, it is contaminated with a multitude of harmful chemicals, including genotoxicants. Therefore, recently developed methodologies including preparative capillary gas chromatography (pcGC), MOLGEN-MS structure generation and mutagenicity prediction were applied within effect-directed analysis (EDA) to reduce sample complexity and to identify candidate mutagens in the samples. A major focus was put on the added value of these tools compared to conventional EDA combining reversed-phase liquid chromatography (RP-LC) followed by GC/MS analysis and MS library search. We combined genotoxicity testing with umuC and RP-LC with pcGC fractionation to isolate genotoxic compounds from a contaminated groundwater sample. Spectral library information from the NIST05 database was combined with a computer-based structure generation tool called MOLGEN-MS for structure elucidation of unknowns. Finally, we applied a computer model for mutagenicity prediction (ChemProp) to identify candidate mutagens and genotoxicants. A total of 62 components wer...Continue Reading

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Jan 29, 2008·Analytical and Bioanalytical Chemistry·Werner BrackTobias Schulze
Jun 24, 2009·Chemical Research in Toxicology·Elton ZvinavasheIvonne M C M Rietjens

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Citations

Apr 18, 2013·Journal of Chromatographic Science·Hua-Li ZuoZhi-Ning Xia
Jan 19, 2016·The Science of the Total Environment·Werner BrackMartin Krauss
Jan 1, 2013·Metabolites·Emma L Schymanski, Steffen Neumann
Aug 8, 2013·Analytical Chemistry·Eelco PiekeJeroen Kool
Apr 19, 2011·Analytical Chemistry·Ana Ballesteros-Gómez, Soledad Rubio

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