title: Identification of biotransformation products of citalopram formed in activated sludge.
abstract: Citalopram (CTR) is a worldwide highly consumed antidepressant which has demonstrated incomplete removal by conventional wastewater treatment. Despite its global ubiquitous presence in different environmental compartments, little is known about its behaviour and transformation processes during wastewater treatment. The present study aims to expand the knowledge on fate and transformation of CTR during the biological treatment process. For this purpose, batch reactors were set up to assess biotic, abiotic and sorption losses of this compound. One of the main objectives of the study was the identification of the formed transformation products (TPs) by applying suspect and non-target strategies based on liquid chromatography quadrupole-time-of-flight mass spectrometry (LC-QTOF-MS). The complementary use of reversed phase liquid chromatography (RPLC) and hydrophilic interaction liquid chromatography (HILIC) for the identification of polar TPs, and the application of in-house developed quantitative structure-retention relationship (QSRR) prediction models, in addition to the comprehensive evaluation of the obtained MS/MS spectra, provided valuable information to support identification. In total, fourteen TPs were detected and thirteen of them were tentatively identified. Four compounds were confirmed (N-desmethylCTR, CTR amide, CTR carboxylic acid and 3-oxo-CTR) through the purchase of the corresponding reference standard. Probable structures based on diagnostic evidence were proposed for the additional nine TPs. Eleven TPs are reported for the first time. A transformation pathway for the biotransformation of CTR was proposed. The presence of the identified TPs was assessed in real wastewater samples through retrospective analysis, resulting in the detection of five compounds. Finally, the potential ecotoxicological risk posed by CTR and its TPs to different trophic levels of aquatic organisms was evaluated by means of risk quotients.
authors.affiliation: Laboratory of Analytical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 15771, Athens, Greece.
authors.forename: Vasiliki G
authors.initials: VG
authors.lastname: Beretsou
authors.affiliation: Laboratory of Analytical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 15771, Athens, Greece.
authors.forename: Aikaterini K
authors.initials: AK
authors.lastname: Psoma
authors.affiliation: Laboratory of Analytical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 15771, Athens, Greece.
authors.forename: Pablo
authors.initials: P
authors.lastname: Gago-Ferrero
authors.affiliation: Laboratory of Analytical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 15771, Athens, Greece.
authors.forename: Reza
authors.initials: R
authors.lastname: Aalizadeh
authors.affiliation: Eawag, Swiss Federal Institute of Aquatic Science and Technology, 8600, Dübendorf, Switzerland; Department of Environmental Systems Science (D-USYS), ETH Zürich, 8092, Zürich, Switzerland.
authors.forename: Kathrin
authors.initials: K
authors.lastname: Fenner
authors.affiliation: Laboratory of Analytical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 15771, Athens, Greece. Electronic address: ntho@chem.uoa.gr.
authors.forename: Nikolaos S
authors.initials: NS
authors.lastname: Thomaidis
mesh_terms: D001711:Biotransformation; D015283:Citalopram; D012189:Retrospective Studies; D012722:Sewage / Q000737:chemistry*; D053719:Tandem Mass Spectrometry; D014874:Water Pollutants, Chemical / Q000737:chemistry
chemical_list: D012722:Sewage; D014874:Water Pollutants, Chemical; D015283:Citalopram
keywords: Citalopram; HILIC; LC-QTOF-MS; Metabolites; Retrospective analysis; Transformation products