title: Experimental and in silico assessment of fate and effects of the antipsychotic drug quetiapine and its bio- and phototransformation products in aquatic environments.
abstract: The antipsychotic drug quetiapine (QUT) has been frequently detected in sewage treatment plants. However, information on the fate of QUT in aquatic environments and its behavior during UV treatment is limited. In this study, QUT is shown not to be readily biodegradable in the Closed Bottle Test and the Manometric Respirometry Test according to OECD guidelines. The main biotransformation product (BTP) formed in the tests, a carboxylic acid derivative, was identified by means of high-resolution mass spectrometry. This BTP is presumably a human metabolite and showed higher detection rates than QUT in a river sampling campaign conducted in northern Germany. UV elimination kinetics of QUT at different initial concentrations (226.5, 45.3, 11.3, and 2.3 μmol L-1) were faster at lower initial concentrations. All seven phototransformation products (PTPs) could be still identified at initial concentration of 11.3 μmol L-1. The photolytic mixture generated after 128 min of photolysis of QUT was not better biodegradable than QUT. Initial UV treatment of QUT led to the formation of several additional BTPs. Four of them were identified. The bacterial cytotoxicity and genotoxicity before and after phototransformation of QUT in a modified luminescent bacteria test (LBT) and the umu-test (ISO/FDIS 13829) showed cytotoxic effects in the LBT for QUT. Furthermore, PTPs had similar cytotoxic effects on luminescent bacteria. The umu-test did not reveal any genotoxic activity for QUT or PTPs. In conclusion, the release of QUT into sewage treatment plants and aquatic environments could result in the formation of a main BTP. Additional UV treatment of QUT would lead to the formation of additional BTPs. Moreover, treatment did not result in lower toxicity to tested organisms. In conclusion, UV treatment of QUT should be considered critically as a potential treatment for QUT in aquatic systems.
authors.affiliation: Sustainable Chemistry and Material Resources, Institute of Sustainable and Environmental Chemistry, Leuphana University of Lüneburg, C13, Scharnhorststrasse 1, DE-21335 Lüneburg, Germany; Hospital Pharmacy, Ortenau Klinikum Offenburg-Gengenbach, Ebertplatz 12, DE-77654 Offenburg, Germany. Electronic address: manuel.herrmann@leuphana.de.
authors.forename: Manuel
authors.initials: M
authors.lastname: Herrmann
authors.affiliation: Sustainable Chemistry and Material Resources, Institute of Sustainable and Environmental Chemistry, Leuphana University of Lüneburg, C13, Scharnhorststrasse 1, DE-21335 Lüneburg, Germany. Electronic address: jakob.menz@leuphana.de.
authors.forename: Jakob
authors.initials: J
authors.lastname: Menz
authors.affiliation: Water Quality Management - Modelling and Simulation, Institute of Water, Waste and Environment, Kurt-Wolters-Strasse 3, DE-34125 Kassel, Germany. Electronic address: gassmann@uni-kassel.de.
authors.forename: Matthias
authors.initials: M
authors.lastname: Gassmann
authors.affiliation: Sustainable Chemistry and Material Resources, Institute of Sustainable and Environmental Chemistry, Leuphana University of Lüneburg, C13, Scharnhorststrasse 1, DE-21335 Lüneburg, Germany. Electronic address: oliver.olsson@leuphana.de.
authors.forename: Oliver
authors.initials: O
authors.lastname: Olsson
authors.affiliation: Sustainable Chemistry and Material Resources, Institute of Sustainable and Environmental Chemistry, Leuphana University of Lüneburg, C13, Scharnhorststrasse 1, DE-21335 Lüneburg, Germany. Electronic address: klaus.kuemmerer@leuphana.de.
authors.forename: Klaus
authors.initials: K
authors.lastname: Kümmerer
mesh_terms: D048908:Aliivibrio fischeri / Q000187:drug effects; D014150:Antipsychotic Agents / Q000032:analysis* / Q000378:metabolism / Q000528:radiation effects / Q000633:toxicity; D001673:Biodegradation, Environmental; D057919:Biological Oxygen Demand Analysis; D001711:Biotransformation; D005858:Germany; D006801:Humans; D013058:Mass Spectrometry; D050296:Microbial Viability; D010782:Photolysis; D000069348:Quetiapine Fumarate / Q000032:analysis* / Q000378:metabolism / Q000528:radiation effects / Q000633:toxicity; D045483:Rivers / Q000737:chemistry / Q000382:microbiology; D012486:Salmonella typhimurium / Q000187:drug effects / Q000235:genetics; D018675:Toxicity Tests; D014466:Ultraviolet Rays; D014874:Water Pollutants, Chemical / Q000032:analysis* / Q000378:metabolism / Q000528:radiation effects / Q000633:toxicity; D018508:Water Purification / Q000379:methods*
chemical_list: D014150:Antipsychotic Agents; D014874:Water Pollutants, Chemical; D000069348:Quetiapine Fumarate
keywords: Closed Bottle Test (CBT); High-resolution mass spectrometry; Luminescent bacteria test; Manometric Respirometry Test (MRT); Quetiapine carboxylic acid; Umu-test