Predicting the Fate of Bisphenol A During Electrochemical Oxidation: A Simple Semiempirical Method Based on the Concentration Profile of Hydroxyl Radicals
The efficiency of electrochemical advanced oxidation processes (EAOPs) is fundamentally governed by hydroxyl-radical (•OH) generation. While direct experimental measurements of these transient species remain complex and impractical, robust computational methods for predicting their temporal profiles...
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| Published in | International journal of molecular sciences Vol. 26; no. 10; p. 4785 |
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| Main Authors | , , , , , , |
| Format | Journal Article |
| Language | English |
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16.05.2025
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| Abstract | The efficiency of electrochemical advanced oxidation processes (EAOPs) is fundamentally governed by hydroxyl-radical (•OH) generation. While direct experimental measurements of these transient species remain complex and impractical, robust computational methods for predicting their temporal profiles are notably scarce. This work presents a semi-empirical methodology based on H2O2 measuring experiments that enables indirect •OH quantification. We employed a recently developed carbon-based electrode and the priority pollutant bisphenol A (BPA) as the model system. The system achieved 92.3% BPA degradation with 84% mineralization efficiency during 5-h electrooxidation at 15 mA/cm2. Gas chromatography/mass spectrometry (GC/MS) was used for tracking BPA and detection of intermediates. On this basis, we developed a computational model that successfully predicts temporal concentration profiles of all reactive species interacting with •OH, along with degradation kinetics across current densities (10–20 mA/cm2). By incorporating predictions from the Toxicity Estimation Software Tool (T.E.S.T.), the developed model accurately simulates time-dependent evolution of relative toxicity throughout the treatment process. The presented approach has a general character and requires rather simple experimental input to predict and optimize degradation outcome in terms of input concentration, degradation time, current density, and final toxicity. Further modifications of the model would enable widening to other EAOPs systems. |
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| AbstractList | The efficiency of electrochemical advanced oxidation processes (EAOPs) is fundamentally governed by hydroxyl-radical (•OH) generation. While direct experimental measurements of these transient species remain complex and impractical, robust computational methods for predicting their temporal profiles are notably scarce. This work presents a semi-empirical methodology based on H2O2 measuring experiments that enables indirect •OH quantification. We employed a recently developed carbon-based electrode and the priority pollutant bisphenol A (BPA) as the model system. The system achieved 92.3% BPA degradation with 84% mineralization efficiency during 5-h electrooxidation at 15 mA/cm2. Gas chromatography/mass spectrometry (GC/MS) was used for tracking BPA and detection of intermediates. On this basis, we developed a computational model that successfully predicts temporal concentration profiles of all reactive species interacting with •OH, along with degradation kinetics across current densities (10–20 mA/cm2). By incorporating predictions from the Toxicity Estimation Software Tool (T.E.S.T.), the developed model accurately simulates time-dependent evolution of relative toxicity throughout the treatment process. The presented approach has a general character and requires rather simple experimental input to predict and optimize degradation outcome in terms of input concentration, degradation time, current density, and final toxicity. Further modifications of the model would enable widening to other EAOPs systems. The efficiency of electrochemical advanced oxidation processes (EAOPs) is fundamentally governed by hydroxyl-radical (•OH) generation. While direct experimental measurements of these transient species remain complex and impractical, robust computational methods for predicting their temporal profiles are notably scarce. This work presents a semi-empirical methodology based on H2O2 measuring experiments that enables indirect •OH quantification. We employed a recently developed carbon-based electrode and the priority pollutant bisphenol A (BPA) as the model system. The system achieved 92.3% BPA degradation with 84% mineralization efficiency during 5-h electrooxidation at 15 mA/cm2. Gas chromatography/mass spectrometry (GC/MS) was used for tracking BPA and detection of intermediates. On this basis, we developed a computational model that successfully predicts temporal concentration profiles of all reactive species interacting with •OH, along with degradation kinetics across current densities (10-20 mA/cm2). By incorporating predictions from the Toxicity Estimation Software Tool (T.E.S.T.), the developed model accurately simulates time-dependent evolution of relative toxicity throughout the treatment process. The presented approach has a general character and requires rather simple experimental input to predict and optimize degradation outcome in terms of input concentration, degradation time, current density, and final toxicity. Further modifications of the model would enable widening to other EAOPs systems.The efficiency of electrochemical advanced oxidation processes (EAOPs) is fundamentally governed by hydroxyl-radical (•OH) generation. While direct experimental measurements of these transient species remain complex and impractical, robust computational methods for predicting their temporal profiles are notably scarce. This work presents a semi-empirical methodology based on H2O2 measuring experiments that enables indirect •OH quantification. We employed a recently developed carbon-based electrode and the priority pollutant bisphenol A (BPA) as the model system. The system achieved 92.3% BPA degradation with 84% mineralization efficiency during 5-h electrooxidation at 15 mA/cm2. Gas chromatography/mass spectrometry (GC/MS) was used for tracking BPA and detection of intermediates. On this basis, we developed a computational model that successfully predicts temporal concentration profiles of all reactive species interacting with •OH, along with degradation kinetics across current densities (10-20 mA/cm2). By incorporating predictions from the Toxicity Estimation Software Tool (T.E.S.T.), the developed model accurately simulates time-dependent evolution of relative toxicity throughout the treatment process. The presented approach has a general character and requires rather simple experimental input to predict and optimize degradation outcome in terms of input concentration, degradation time, current density, and final toxicity. Further modifications of the model would enable widening to other EAOPs systems. The efficiency of electrochemical advanced oxidation processes (EAOPs) is fundamentally governed by hydroxyl-radical (•OH) generation. While direct experimental measurements of these transient species remain complex and impractical, robust computational methods for predicting their temporal profiles are notably scarce. This work presents a semi-empirical methodology based on H O measuring experiments that enables indirect •OH quantification. We employed a recently developed carbon-based electrode and the priority pollutant bisphenol A (BPA) as the model system. The system achieved 92.3% BPA degradation with 84% mineralization efficiency during 5-h electrooxidation at 15 mA/cm . Gas chromatography/mass spectrometry (GC/MS) was used for tracking BPA and detection of intermediates. On this basis, we developed a computational model that successfully predicts temporal concentration profiles of all reactive species interacting with •OH, along with degradation kinetics across current densities (10-20 mA/cm ). By incorporating predictions from the Toxicity Estimation Software Tool (T.E.S.T.), the developed model accurately simulates time-dependent evolution of relative toxicity throughout the treatment process. The presented approach has a general character and requires rather simple experimental input to predict and optimize degradation outcome in terms of input concentration, degradation time, current density, and final toxicity. Further modifications of the model would enable widening to other EAOPs systems. The efficiency of electrochemical advanced oxidation processes (EAOPs) is fundamentally governed by hydroxyl-radical (•OH) generation. While direct experimental measurements of these transient species remain complex and impractical, robust computational methods for predicting their temporal profiles are notably scarce. This work presents a semi-empirical methodology based on H[sub.2]O[sub.2] measuring experiments that enables indirect •OH quantification. We employed a recently developed carbon-based electrode and the priority pollutant bisphenol A (BPA) as the model system. The system achieved 92.3% BPA degradation with 84% mineralization efficiency during 5-h electrooxidation at 15 mA/cm[sup.2]. Gas chromatography/mass spectrometry (GC/MS) was used for tracking BPA and detection of intermediates. On this basis, we developed a computational model that successfully predicts temporal concentration profiles of all reactive species interacting with •OH, along with degradation kinetics across current densities (10–20 mA/cm[sup.2]). By incorporating predictions from the Toxicity Estimation Software Tool (T.E.S.T.), the developed model accurately simulates time-dependent evolution of relative toxicity throughout the treatment process. The presented approach has a general character and requires rather simple experimental input to predict and optimize degradation outcome in terms of input concentration, degradation time, current density, and final toxicity. Further modifications of the model would enable widening to other EAOPs systems. The efficiency of electrochemical advanced oxidation processes (EAOPs) is fundamentally governed by hydroxyl-radical (•OH) generation. While direct experimental measurements of these transient species remain complex and impractical, robust computational methods for predicting their temporal profiles are notably scarce. This work presents a semi-empirical methodology based on H 2 O 2 measuring experiments that enables indirect •OH quantification. We employed a recently developed carbon-based electrode and the priority pollutant bisphenol A (BPA) as the model system. The system achieved 92.3% BPA degradation with 84% mineralization efficiency during 5-h electrooxidation at 15 mA/cm 2 . Gas chromatography/mass spectrometry (GC/MS) was used for tracking BPA and detection of intermediates. On this basis, we developed a computational model that successfully predicts temporal concentration profiles of all reactive species interacting with •OH, along with degradation kinetics across current densities (10–20 mA/cm 2 ). By incorporating predictions from the Toxicity Estimation Software Tool (T.E.S.T.), the developed model accurately simulates time-dependent evolution of relative toxicity throughout the treatment process. The presented approach has a general character and requires rather simple experimental input to predict and optimize degradation outcome in terms of input concentration, degradation time, current density, and final toxicity. Further modifications of the model would enable widening to other EAOPs systems. |
| Audience | Academic |
| Author | Aćimović, Danka Švorc, Ľubomír Vasić Anićijević, Dragana Brdarić, Tanja Bugarski, Branko Ječmenica Dučić, Marija Pešić, Radojica |
| AuthorAffiliation | 3 Department of Chemical Engineering, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, 11000 Belgrade, Serbia 2 Institute of Analytical Chemistry, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, Radlinského 9, 812 37 Bratislava, Slovakia 1 Department of Physical Chemistry, Vinča Institute of Nuclear Sciences—National Institute of the Republic of Serbia, University of Belgrade, Mike Petrovića Alasa 12–14, 11000 Belgrade, Serbia |
| AuthorAffiliation_xml | – name: 3 Department of Chemical Engineering, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, 11000 Belgrade, Serbia – name: 1 Department of Physical Chemistry, Vinča Institute of Nuclear Sciences—National Institute of the Republic of Serbia, University of Belgrade, Mike Petrovića Alasa 12–14, 11000 Belgrade, Serbia – name: 2 Institute of Analytical Chemistry, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, Radlinského 9, 812 37 Bratislava, Slovakia |
| Author_xml | – sequence: 1 givenname: Marija orcidid: 0000-0002-6437-519X surname: Ječmenica Dučić fullname: Ječmenica Dučić, Marija – sequence: 2 givenname: Dragana orcidid: 0000-0003-0566-3244 surname: Vasić Anićijević fullname: Vasić Anićijević, Dragana – sequence: 3 givenname: Danka orcidid: 0000-0001-7506-9684 surname: Aćimović fullname: Aćimović, Danka – sequence: 4 givenname: Ľubomír orcidid: 0000-0002-9588-8609 surname: Švorc fullname: Švorc, Ľubomír – sequence: 5 givenname: Branko surname: Bugarski fullname: Bugarski, Branko – sequence: 6 givenname: Radojica orcidid: 0000-0002-5547-7450 surname: Pešić fullname: Pešić, Radojica – sequence: 7 givenname: Tanja orcidid: 0000-0003-2547-7123 surname: Brdarić fullname: Brdarić, Tanja |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/40429926$$D View this record in MEDLINE/PubMed |
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| Keywords | bisphenol A (BPA) kinetic modelling electrooxidation processes second-order rate constants organic pollutants |
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| SubjectTerms | Benzhydryl Compounds - chemistry Bisphenol A Bisphenol A Compounds By products Chromatography Efficiency Electrochemical reactions Electrochemical Techniques - methods Electrodes Equilibrium Evolution Gas Chromatography-Mass Spectrometry Hydrogen Peroxide - chemistry Hydroxyl Radical - analysis Hydroxyl Radical - chemistry Investigations Kinetics Methods Mineralization Morphology Oxidation Oxidation-Reduction Oxidation-reduction reaction Phenols Phenols - chemistry Pollutants Toxicity Trends Wastewater treatment |
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| Title | Predicting the Fate of Bisphenol A During Electrochemical Oxidation: A Simple Semiempirical Method Based on the Concentration Profile of Hydroxyl Radicals |
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