title: Chlorination of benzothiazoles and benzotriazoles and transformation products identification by LC-HR-MS/MS.
abstract: The fate of four benzotriazoles [1-H-benzotriazole (1-H-BTRi), tolyltriazole (TTRi), xylyltriazole (XTRi) and 1-hydroxy-benzotriazole (1-OH-BTRi)] and three benzothiazoles [benzothiazole (BTH), 2-hydroxy-benzothiazole (2-OH-BTH) and 2-amino-benzothiazole (2-amino-BTH)], during chlorination batch experiments was investigated. In the first step, their degradation under different experimental conditions (applied molar ratio of NaOCl and the target contaminant (m.r.), reaction's contact time, pH value of the reaction's solution and the influence of total suspended solids (TSS) presence) was investigated and their removal kinetics parameters (kobsand t1/2) were determined. In the second step, LC-QTOFMS/MS was used for the detection and identification of transformation products (TPs) formed during chlorination, through the application of suspect and non-target screening approaches. Four and five TPs of XTRi and 2-amino-BTH, respectively, were detected and tentatively identified, while 1-H-BTRi was proven to be formed by the chlorination of 1-OH-BTRi. Moreover, since the identified TPs were also detected in spiked wastewater samples, after lab-scale chlorination experiments, toxicity assessment was carried out by ECOSAR calculations for the environmental relevance of their occurrence. The proposed chlorinated TPs were proven to be more toxic than their parent compounds.
authors.affiliation: Laboratory of Analytical Chemistry, Department of Chemistry, University of Athens, Panepistimioupolis Zografou, 15771, Athens, Greece.
authors.forename: Maria-Christina
authors.initials: MC
authors.lastname: Nika
authors.affiliation: Laboratory of Analytical Chemistry, Department of Chemistry, University of Athens, Panepistimioupolis Zografou, 15771, Athens, Greece.
authors.forename: Anna A
authors.initials: AA
authors.lastname: Bletsou
authors.affiliation: Sanitary Engineering Laboratory, Department of Water Resources and Environmental Engineering, School of Civil Engineering, National Technical University of Athens, 5 Iroon Polytechniou, Zografou 15780, Athens, Greece.
authors.forename: Elena
authors.initials: E
authors.lastname: Koumaki
authors.affiliation: Sanitary Engineering Laboratory, Department of Water Resources and Environmental Engineering, School of Civil Engineering, National Technical University of Athens, 5 Iroon Polytechniou, Zografou 15780, Athens, Greece.
authors.forename: Constantinos
authors.initials: C
authors.lastname: Noutsopoulos
authors.affiliation: Sanitary Engineering Laboratory, Department of Water Resources and Environmental Engineering, School of Civil Engineering, National Technical University of Athens, 5 Iroon Polytechniou, Zografou 15780, Athens, Greece.
authors.forename: Daniel
authors.initials: D
authors.lastname: Mamais
authors.affiliation: Water and Air Quality Laboratory, Department of Environment, University of the Aegean, 81100, Mytilene, Greece.
authors.forename: Athanasios S
authors.initials: AS
authors.lastname: Stasinakis
authors.affiliation: Laboratory of Analytical Chemistry, Department of Chemistry, University of Athens, Panepistimioupolis Zografou, 15771, Athens, Greece. Electronic address: ntho@chem.uoa.gr.
authors.forename: Nikolaos S
authors.initials: NS
authors.lastname: Thomaidis
keywords: Chlorination; High resolution mass spectrometry (HRMS); Kinetics; Micropollutants; Transformation products