Jin, Biao

Rolle, Massimo

Online Research Database In Technology

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Downloaded from orbit.dtu.dk on: Dec 18, 2017Model-based integration of enantiomer and stable isotope fractionation for chiralpesticides degradationJin, Biao; Rolle, MassimoPublication date:2016Document VersionPublisher's PDF, also known as Version of recordLink back to DTU OrbitCitation (APA):Jin, B., & Rolle, M. (2016). Model-based integration of enantiomer and stable isotope fractionation for chiralpesticides degradation. Abstract from JESIUM 2016 - Joint European Stable Idotopes User group Meeting,Ghent, Belgium.51Model-based integration of enantiomer and stable isotope fractionation for chiral pesticides degradationBIAO JIN & MASSIMO ROLLEDepartment of Environmental Engineering, Technical University of Denmark, Kgs. Lyngby, DenmarkUnderstanding the environmental distribution and the degradation processes of chiral pesticides is essential for risk assessment and for evaluating the hazardous eects of these organic compounds in both wastewater treatment systems and natural aquatic environments (Wong, 2006). The combi-nation of stable isotope and enantiomer analysis techniques has been recently proposed to better characterize the fate of chiral pesticides. Dierent reaction pathways are characterized and eectively visualized by plotting enantiomer ratios together with stable isotope ratios. First-principle based numerical modeling is an important tool to describe the evolution of concentra-tion and isotope data during contaminant degradation (Aeppli et al., 2009), as well as to provide a quantitative description of dierent reaction pathways (Jin & Rolle, 2014). In this study, we introduce a modeling approach with the aim of unifying and integrating the interpretation of isotopic and enan-tiomeric fractionation. The model is based on the denition of enantiomer-specic isotopologues and jointly predicts the evolution of concentration, enantiomer fractionation, as well as changes in stable isotope ratios of dierent elements. The method allows evaluating dierent transformation pathways and was applied to investigate enzymatic degradation of dichlorprop (DCPP), enzymatic degradation of mecoprop methyl ester (MCPPM), and microbial degradation of α-hexachlorocyclohexane (α-HCH) by dierent bacterial strains and under dierent redox conditions. The proposed modeling approach was tested and validated with  isotopic and enantiomeric data observed in previous experimental studies (Bashir et al., 2013; Jammer et al., 2014; Qiu et al., 2014). The model results reproduce the observed isotope and enantiomer ratios and precisely capture the dual-dimensional trends charac-terizing dierent reaction pathways. Furthermore, the model allows testing possible combinations of enantiomer analysis (EA), compound specic isotope analysis (CSIA), and enantiomer specic isotope analysis (ESIA) to identify and assess isotope and enantiomer selective reaction mechanisms.ReferencesAeppli, C., Berg, M., Cirpka, O. a., Holliger, C., Schwarzenbach, R. P., Hofstetter, T. B. (2009): In!uence of masstransfer limitations on carbon isotope fractionation during microbial dechlorination of tri-chloroethene. Environ. Sci. Technol. 43, 8813–8820. Bashir, S., Fischer, A., Nijenhuis, I., Richnow, H.H. (2013): Enantioselective carbon stable isotope frac-tionation of hexachlorocyclohexane during aerobic biodegradation by Sphingobium spp. Environ. Sci. Technol. 47, 11432–11439. Jammer, S., Voloshenko, A., Gelman, F., Lev, O. (2014): Chiral and isotope analyses for assessing the deg-radation of organic contaminants in the environment: Rayleigh dependence. Environ. Sci. Technol. 48, 3310–8. Jin, B. & Rolle, M. (2014): Mechanistic approach to multi-element isotope modeling of organic con-taminant biodegradation. Chemosphere 95, 131-139.Qiu, S., Gözdereliler, E., Weyrauch, P., Lopez, E. C. M., Kohler, H. P. E., Sørensen, S. R., Meckenstock, R. U., Elsner, M. (2014): Small 13C/12C fractionation contrasts with large enantiomer fractionation in aero-bic biodegradation of phenoxy acids. Environ. Sci. Technol. 48, 5501–5511.Wong, C. S. (2006): Environmental fate processes and biochemical transformations of chiral emerging organic pollutants. Anal. Bioanal. Chem. 386, 544–558.Environmental pollution • Tuesday, 10:00 h

Model-based integration of enantiomer and stable isotope fractionation for chiral pesticides degradation

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Model-based integration of enantiomer and stable isotope fractionation for chiral pesticides degradation

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