Identification and characterization of tebuconazole transformation products in soil by combining suspect screening and molecular typology.

摘要: Pesticides generate transformation products (TPs) when they are released into the environment. These TPs may be of ecotoxicological importance. Past studies have demonstrated how difficult it is to predict occurrence pesticide and their environmental risk. The monitoring approaches mostly used in current regulatory frameworks target only known ecotoxicologically relevant TPs. Here, we present a novel combined approach which identifies categorizes unknown soil by combining suspect screening time-of-flight mass spectrometry with silico molecular typology. We an empirical theoretical TP library for compound identification both non-target (tandem) spectrometry, followed structural proposition through structure correlation program. In typology was then group according common descriptors indirectly elucidate parameters analogy compounds similar descriptors. This evaluated via triazole fungicide tebuconazole occurring during field dissipation study. Overall, 22 12 yet were detected, categorized three groups defined properties. could extended other organic pollutants rationalize choice investigated towards more comprehensive risk assessment scheme.