Metoprolol and Its Degradation and Transformation Products Using AOPs—Assessment of Aquatic Ecotoxicity Using QSAR

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....

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Published inMolecules (Basel, Switzerland) Vol. 26; no. 11; p. 3102
Main Authors Voigt, Melanie, Bartels, Indra, Schmiemann, Dorothee, Votel, Lars, Hoffmann-Jacobsen, Kerstin, Jaeger, Martin
Format Journal Article
LanguageEnglish
Published Switzerland MDPI AG 22.05.2021
MDPI
Subjects
Algae
Algorithms
AOPs
Artificial intelligence
Bioreactors
Chromatography, High Pressure Liquid
ecotoxicity
Ecotoxicology - methods
Environmental Monitoring - methods
Experiments
HPLC-HRMS
Hydrogen peroxide
Hydrogen Peroxide - chemistry
Hydrogen-Ion Concentration
Kinetics
Membrane reactors
Metoprolol
Metoprolol - analysis
Metoprolol - chemistry
Oxygen - chemistry
Ozone - chemistry
Photochemistry
Photodegradation
Photolysis
QSAR
Quantitative Structure-Activity Relationship
Radiation
Sewage - chemistry
Software
Ultraviolet Rays
Wastewater - chemistry
Water Pollutants, Chemical - analysis
Water Pollutants, Chemical - chemistry
Germany
HPLC-HRMS
Metoprolol
QSAR
ecotoxicity
AOPs
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Summary: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.
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ISSN:1420-3049
1420-3049
DOI:10.3390/molecules26113102