Transformation products of citalopram: Identification, wastewater analysis and in silico toxicological assessment
| Autor: | M. Conceição Oliveira, Rodrigo A. Osawa, Olinda C. Monteiro, M. Helena Florêncio, Ana P. Carvalho |
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| Rok vydání: | 2019 |
| Předmět: |
Environmental Engineering
Halogenation Collision-induced dissociation Ultraviolet Rays Health Toxicology and Mutagenesis In silico 0208 environmental biotechnology 02 engineering and technology Citalopram Wastewater 010501 environmental sciences Mass spectrometry 01 natural sciences Tandem Mass Spectrometry medicine Environmental Chemistry Computer Simulation Photodegradation 0105 earth and related environmental sciences Photolysis Chromatography Chemistry Public Health Environmental and Occupational Health General Medicine General Chemistry Pollution 020801 environmental engineering Antidepressive Agents Second-Generation Time-of-flight mass spectrometry Water Pollutants Chemical Chromatography Liquid medicine.drug |
| Zdroj: | Chemosphere. 217:858-868 |
| ISSN: | 0045-6535 |
| DOI: | 10.1016/j.chemosphere.2018.11.027 |
| Popis: | The objective of this study was to identify transformation products (TPs) of citalopram (CIT), an antidepressant drug, in laboratory experiments. Moreover, toxicity predictions and analyzes in wastewater samples were performed. For the formation of TPs, raw water was used for the processes of hydrolysis; photodegradation under ultraviolet (UV) irradiation and chlorination. The toxicities were predicted by computational toxicity assessment. The TPs were identified by liquid chromatography quadrupole time-of-flight mass spectrometry (LC-QTOF/MS) in broadband collision induced dissociation (bbCID) acquisition mode and product ion scan mode (MS/MS). The probable structures of the TPs under study were established based on accurate mass, fragmentations observed in the MS spectra and prediction tools software. The experiments resulted in seventeen possible identified TPs and their stability and formation was monitored over time in the experiments. Two of these TPs were identified in wastewater samples It was also observed that most of TPs formed were either less toxic then CIT or had a similar toxicity. |
| Databáze: | OpenAIRE |
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