Degradation of Diclofenac by Bisulfite Coupled with Iron and Manganous Ions: Dual Mechanism, DFT-Assisted Pathway Studies, and Toxicity Assessment

Diclofenac (DCF) is often detected in diverse aquatic bodies, and ineffective management can lead to detrimental effects on human health and ecosystems. In this study, degradation of DCF by Fe(III) and Mn(II) activating bisulfite (BS) was investigated. In the Fe(III)/Mn(II)/BS system, 93.4% DCF was...

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Veröffentlicht in:Water (Basel) 2024-07, Vol.16 (14), p.1994
Hauptverfasser: Wang, Hongbin, Kuang, Shijie, Su, Youlun, Ren, Xu, Yang, Bowen, Sun, Yongliang
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container_issue 14
container_start_page 1994
container_title Water (Basel)
container_volume 16
creator Wang, Hongbin
Kuang, Shijie
Su, Youlun
Ren, Xu
Yang, Bowen
Sun, Yongliang
description Diclofenac (DCF) is often detected in diverse aquatic bodies, and ineffective management can lead to detrimental effects on human health and ecosystems. In this study, degradation of DCF by Fe(III) and Mn(II) activating bisulfite (BS) was investigated. In the Fe(III)/Mn(II)/BS system, 93.4% DCF was degraded at 200 μM BS within 120 s, and additional research on 1000 μM BS achieved 88.4% degradation efficacy. Moreover, kinetics fitting of DCF degradation with the different BS concentrations was studied to find the two highest reaction rates (200 and 1000 μM, kobs = 0.0297 and 0.0317 s−1, respectively). Whereafter, SO4•− and Mn(III) were identified as the main active species at these two concentrations, respectively. Density functional theory (DFT) calculations, molecular frontier orbital theory, and surface electrostatic potential (ESP) forecast electrophilic attack sites. DCF degradation pathways by radical and non-radical ways were proposed by attack site prediction and thirteen intermediates identified by UPLC-QTOF-MS. ECOSAR software 2.2 was used for toxicity assessment. This work studied DCF degradation by the Fe(III)/Mn(II)/BS process in the presence of different concentrations of BS, providing a new insight into water purification.
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source MDPI - Multidisciplinary Digital Publishing Institute; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals
subjects Acids
Alcohol
Aquatic resources
Aqueous solutions
bisulfites
China
computer software
density functional theory
Density functionals
diclofenac
Drinking water
Experiments
human health
Lewis acids
Nitrates
Nonsteroidal anti-inflammatory drugs
Oxidation
Performance evaluation
Personal care industry
prediction
Sodium
Software
species
Sulfites
Tetracycline
Tetracyclines
Toiletries
Toxicity
water
water purification
Water treatment
title Degradation of Diclofenac by Bisulfite Coupled with Iron and Manganous Ions: Dual Mechanism, DFT-Assisted Pathway Studies, and Toxicity Assessment
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