title: UHPLC-QTOF MS screening of pharmaceuticals and their metabolites in treated wastewater samples from Athens.
abstract: After consumption, pharmaceuticals are excreted as parent compounds and/or metabolites in urine and faeces. Some are not completely removed during wastewater treatments, forcing sewage treatment plants (STPs) to apply alternative technologies to guarantee quality of treated water. To monitor the removal efficiency of STPs, not only unchanged compounds and metabolites have to be taken into account, but also formation of possible transformation products (TPs). In this work, QTOF MS has been used for screening metabolites/TPs of pharmaceuticals in effluent wastewater from Athens. A customised database was built with the exact masses of metabolites reported in literature for the parent drugs found in an initial screening. Additionally, TPs identified in previous degradation experiments performed at our laboratory were included. Up to 34 metabolites/TPs were detected for omeprazole, venlafaxine, clindamycin, clarithromycin, clopidogrel or dipyrone, among others. Seven corresponded to TPs whose reference standards were available at our lab, seven were TPs previously identified in laboratory degradation experiments, eight were TPs tentatively identified by QTOF MS without reference standards, and twelve TPs were discovered after using the common fragmentation pathway approach. Tentative identification of TPs was supported by prediction of their chromatographic retention time based on the use of advanced chemometric QSRR models.
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Castellón 12071, Spain.
authors.forename: M
authors.initials: M
authors.lastname: Ibáñez
authors.affiliation: Department of Chemistry, National and Kapodistrian University of Athens, Athens 157 84, Greece.
authors.forename: V
authors.initials: V
authors.lastname: Borova
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Castellón 12071, Spain.
authors.forename: C
authors.initials: C
authors.lastname: Boix
authors.affiliation: Department of Chemistry, National and Kapodistrian University of Athens, Athens 157 84, Greece.
authors.forename: R
authors.initials: R
authors.lastname: Aalizadeh
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Castellón 12071, Spain.
authors.forename: R
authors.initials: R
authors.lastname: Bade
authors.affiliation: Department of Chemistry, National and Kapodistrian University of Athens, Athens 157 84, Greece.
authors.forename: N S
authors.initials: NS
authors.lastname: Thomaidis
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Castellón 12071, Spain. Electronic address: felix.hernandez@uji.es.
authors.forename: F
authors.initials: F
authors.lastname: Hernández
mesh_terms: D005591:Chemical Fractionation / Q000295:instrumentation / Q000379:methods*; D002851:Chromatography, High Pressure Liquid; D002947:Cities; D062126:Databases, Chemical; D006115:Greece; D013058:Mass Spectrometry; D004364:Pharmaceutical Preparations / Q000032:analysis* / Q000737:chemistry; D062065:Wastewater / Q000032:analysis* / Q000737:chemistry; D014874:Water Pollutants, Chemical / Q000032:analysis* / Q000737:chemistry; D018508:Water Purification
chemical_list: D004364:Pharmaceutical Preparations; D062065:Wastewater; D014874:Water Pollutants, Chemical
keywords: Metabolites/transformation products; Pharmaceuticals; QTOF MS; Screening; Treated wastewater