Metoprolol and Its Degradation and Transformation Products Using AOPs-Assessment of Aquatic Ecotoxicity Using QSAR.
Algorithms
Bioreactors
Chromatography, High Pressure Liquid
Ecotoxicology
/ methods
Environmental Monitoring
/ methods
Hydrogen Peroxide
/ chemistry
Hydrogen-Ion Concentration
Kinetics
Metoprolol
/ analysis
Oxygen
/ chemistry
Ozone
/ chemistry
Photochemistry
Photolysis
Quantitative Structure-Activity Relationship
Sewage
/ chemistry
Software
Ultraviolet Rays
Wastewater
/ chemistry
Water Pollutants, Chemical
/ analysis
AOPs
HPLC-HRMS
Metoprolol
QSAR
ecotoxicity
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
22 May 2021
22 May 2021
Historique:
received:
28
04
2021
revised:
17
05
2021
accepted:
19
05
2021
entrez:
2
6
2021
pubmed:
3
6
2021
medline:
13
7
2021
Statut:
epublish
Résumé
Pharmaceuticals are found in waterbodies worldwide. Conventional sewage treatment plants are often not able to eliminate these micropollutants. Hence, Advanced Oxidation Processes (AOPs) have been heavily investigated. Here, metoprolol is exposed to UV irradiation, hydrogen peroxide, and ozonation. Degradation was analyzed using chemical kinetics both for initial and secondary products. Photo-induced irradiation enhanced by hydrogen peroxide addition accelerated degradation more than ozonation, leading to complete elimination. Degradation and transformation products were identified by high-performance liquid-chromatography coupled to high-resolution higher-order mass spectrometry. The proposed structures allowed to apply Quantitative Structure-Activity Relationship (QSAR) analysis to predict ecotoxicity. Degradation products were generally associated with a lower ecotoxicological hazard to the aquatic environment according to OECD QSAR toolbox and VEGA. Comparison of potential structural isomers suggested forecasts may become more reliable with larger databases in the future.
Identifiants
pubmed: 34067394
pii: molecules26113102
doi: 10.3390/molecules26113102
pmc: PMC8196942
pii:
doi:
Substances chimiques
Sewage
0
Waste Water
0
Water Pollutants, Chemical
0
Ozone
66H7ZZK23N
Hydrogen Peroxide
BBX060AN9V
Metoprolol
GEB06NHM23
Oxygen
S88TT14065
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : European Regional Development Fund
ID : EFRE-0801523
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