Identification and ecotoxicity prediction of pyrisoxazole transformation products formed in soil and water using an effective HRMS workflow

Nontarget Identification of Novel Organophosphorus Flame Retardants and Plasticizers in Rainfall Runoffs and Agricultural Soils around a Plastic Recycling Industrial Park

“…The acute toxicity of NOPs to representative organisms from different phyla, including vertebrates (fish, 96 h), crustaceans (daphnid, 48 h), and algal (green algae, 96 h), was predicted using ecological structure–activity relationships (ECOSAR V2.0). ECOSAR estimates toxicity at various end points based on the functional groups of the molecules. , …”

Photodegradation of the Novel Herbicide Pyraquinate in Aqueous Solution: Kinetics, Photoproducts, Mechanisms, and Toxicity Assessment

“…Samples without pyraquinate, spiked samples at the initial time point, and spiked samples at other time points were assigned as blank , reference , and unknown , respectively. The photoproducts were identified by applying a three-step post-acquisition workflow previously reported by our lab . Briefly, the first step was a structure-based suspect screening process, in which the structures of targeted photoproducts (Supporting Information, Table S1) were obtained using in silico prediction tools, including the chemical transformation simulator (CTS), developed by the U.S. Environmental Protection Agency (EPA), and the Environmental Contaminant Biotransformation Pathway Resource (enviPath), developed by the Swiss Federal Institute of Aquatic Science and Technology (EAWAG).…”

“…The photoproducts were identified by applying a three-step post-acquisition workflow previously reported by our lab. 41 Briefly, the first step was a structure-based suspect screening process, in which the structures of targeted photoproducts (Supporting Information, Table S1) were obtained using in silico prediction tools, including the chemical transformation simulator (CTS), developed by the U.S. Environmental Protection Agency (EPA), and the Environmental Contaminant Biotransformation Pathway Resource (enviPath), developed by the Swiss Federal Institute of Aquatic Science and Technology (EAWAG). The second step was a chemical reaction−based suspect screening process, 42 in which the range of known phase I metabolic reactions of other xenobiotics (Supporting Information, Table S2) was used to expand the screening scope by transforming the parent compound into new suspect photoproducts.…”

Combining predictive and analytical methods to elucidate pharmaceutical biotransformation in activated sludge

“…Even though enviPath is publicly available since 2016, it has not been used so far to predict biodegradation pathways in wastewater samples, but it has been applied for TP prediction in soil and surface water samples. 46,47 To evaluate the overall success of suspect screening across biodegradation studies, we compared their performance in terms of detected TPs per parent compounds. As some studies only looked at very few parent compounds and performed the TP screening in greater detail, we only looked at studies with more than 10 parent compounds for a fair comparison with the workow presented here.…”