Identification and characterization of tebuconazole transformation products in soil by combining suspect screening and molecular typology
2016
Storck, Veronika | Lucini, Luigi | Mamy, Laure | Ferrari, Federico | Papadopoulou, Evangelina | Nikolaki, Sofia | Karas, Panagiotis | Servien, Rémi | Karpouzas, Dimitrios | Trevisan, Marco | Benoit, Pierre | Martin-Laurent, Fabrice | Agroécologie [Dijon] ; Institut National de la Recherche Agronomique (INRA)-Université de Bourgogne (UB)-AgroSup Dijon - Institut National Supérieur des Sciences Agronomiques, de l'Alimentation et de l'Environnement | Università cattolica del Sacro Cuore [Milano] (Unicatt) | Spinoff universita cattolica del sacro cuore | Ecologie fonctionnelle et écotoxicologie des agroécosystèmes (ECOSYS) ; Institut National de la Recherche Agronomique (INRA)-AgroParisTech | University of Thessaly [Volos] (UTH) | University of Patras | ToxAlim (ToxAlim) ; Institut National de la Recherche Agronomique (INRA)-Université Toulouse III - Paul Sabatier (UT3) ; Université de Toulouse (UT)-Université de Toulouse (UT)-Ecole Nationale Vétérinaire de Toulouse (ENVT) ; Institut National Polytechnique (Toulouse) (Toulouse INP) ; Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National Polytechnique (Toulouse) (Toulouse INP) ; Université de Toulouse (UT)-Ecole d'Ingénieurs de Purpan (INP - PURPAN) ; Institut National Polytechnique (Toulouse) (Toulouse INP) ; Université de Toulouse (UT)-Université de Toulouse (UT) | European Project: 324349,EC:FP7:PEOPLE,FP7-PEOPLE-2012-IAPP,LOVE-TO-HATE(2013)
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Показать больше [+] Меньше [-]Английский. Once released into the environment, pesticides generate transformation products (TPs) which may be of (eco-)toxicological importance. Past studies have demonstrated the difficulty to predict pesticide TP occurrence and their environmental risk by monitoring-driven approaches mostly used in current regulatory frameworks targeting only known toxicologically relevant TPs. We present a novel combined approach which identifies and categorizes known and unknown pesticide TPs in soil by combining suspect screening time-of-flight mass spectrometry with in silico molecular typology. This approach applies an empirical and theoretical pesticide TP library for compound identification by both non-target and target time-of-flight (tandem) mass spectrometry and structural elucidation through a molecular structure correlation program. In silico molecular typology was then used to group the detected TPs according to common molecular descriptors and to indirectly elucidate their environmental properties by analogy to known pesticide compounds having similar molecular descriptors. This approach was evaluated via the identification of TPs of the triazole fungicide tebuconazole occurring in a field dissipation study. Overall, 22 empirical and 12 yet unknown TPs were detected and categorized into three groups with defined environmental properties. This approach combining suspect screening time-of-flight mass spectrometry with molecular typology could be extended to other organic pollutants and used to rationalize the choice of TPs to be intensively studied towards a more comprehensive environmental risk assessment scheme.
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