Application of preparative capillary gas chromatography (pcGC), automated structure generation and mutagenicity prediction to improve effect-directed analysis of genotoxicants in a contaminated groundwater |
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Authors: | Cornelia Meinert Emma Schymanski Eberhard Küster Ralph Kühne Gerrit Schüürmann Werner Brack |
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Affiliation: | 1.Department of Effect-Directed Analysis,UFZ, Helmholtz Centre for Environmental Research,Leipzig,Germany;2.Department of Bioanalytical Ecotoxicology,UFZ, Helmholtz Centre for Environmental Research,Leipzig,Germany;3.Department of Ecological Chemistry,UFZ, Helmholtz Centre for Environmental Research,Leipzig,Germany |
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Abstract: | Background, aim and scope 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. |
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