Toxicity Estimation Software Tool Research Articles

Surface-bound radicals enhancing detoxification of enrofloxacin during peroxymonosulfate oxidation: Activated carbon vs. alumina as catalyst carriers

Recent studies have found the presence of surface-bound radicals (Surf-R) during the heterogeneously catalyzed peroxymonosulfate (PMS), especially when the catalyst carriers possess a high adsorption capacity. However, the effects of Surf-R on the toxicity of transformation products (TPs) are still not well elucidated. In this study, Co and Mn were loaded onto commonly used carriers: activated carbon and alumina (CoMn@AC vs CoMn@Al2O3) to create comparable catalytic centers but distinct adsorption capacity, which was proved by material characterization (SEM, EDS, BET, XPS), adsorption and catalytic tests. Both images and quantitative analysis with 3D excitation-emission matrix fluorescence spectroscopy demonstrated that the reaction solutions of enrofloxacin from two catalysts composed differently when a same degradation efficiency was achieved. It was further found that the respiratory inhibition of CoMn@AC catalyzed samples was only 7~36% of the counterpart. 50 TPs were identified with UPLC-MS/MS, among which 31 TPs were possibly more toxic than enrofloxacin according to the calculation with the Toxicity Estimation Software Tool. CoMn@Al2O3 produced 14 unique toxic TPs while CoMn@AC only 4. The analysis with EPR revealed that both catalysts generated SO4•-, •OH, and 1O2; quenching tests proved a lot of Surf-R with CoMn@AC but not with CoMn@Al2O3. This study demonstrates the high potential of Surf-R to enhance the detoxification of organic contaminants during PMS oxidation and thus provides a reference for designing novel catalysts to achieve efficient contaminant degradation and detoxification.

Degradation of Bisphenol A by Nitrogen-Rich ZIF-8-Derived Carbon Materials-Activated Peroxymonosulfate.

Bisphenol A (BPA), representing a class of organic pollutants, finds extensive applications in the pharmaceutical industry. However, its widespread use poses a significant hazard to both ecosystem integrity and human health. Advanced oxidation processes (AOPs) based on peroxymonosulfate (PMS) via heterogeneous catalysts are frequently proposed for treating persistent pollutants. In this study, the degradation performance of BPA in an oxidation system of PMS activated by transition metal sites anchored nitrogen-doped carbonaceous substrate (M-N-C) materials was investigated. As heterogeneous catalysts targeting the activation of peroxymonosulfate (PMS), M-N-C materials emerge as promising contenders poised to overcome the limitations encountered with traditional carbon materials, which often exhibit insufficient activity in the PMS activation process. Nevertheless, the amalgamation of metal sites during the synthesis process presents a formidable challenge to the structural design of M-N-C. Herein, employing ZIF-8 as the precursor of carbonaceous support, metal ions can readily penetrate the cage structure of the substrate, and the N-rich linkers serve as effective ligands for anchoring metal cations, thereby overcoming the awkward limitation. The research results of this study indicate BPA in water matrix can be effectively removed in the M-N-C/PMS system, in which the obtained nitrogen-rich ZIF-8-derived Cu-N-C presented excellent activity and stability on the PMS activation, as well as the outstanding resistance towards the variation of environmental factors. Moreover, the biological toxicity of BPA and its degradation intermediates were investigated via the Toxicity Estimation Software Tool (T.E.S.T.) based on the ECOSAR system.

Constructing a CeFeO3/LaFeO3/ZnIn2S4 double Z-scheme heterojunction for photocatalytic atrazine degradation under visible light irradiation

The limited light absorption range and rapid recombination of interfacial charges were deemed to be the main restriction of the photocatalysts for atrazine (ATZ) degradation, and the construction of Z-scheme heterojunction was an effective strategy. Herein, a CeFeO3/LaFeO3/ZnIn2S4 (CFO/LFO/ZIS) double Z-scheme ternary heterojunction photocatalyst was fabricated by the in-situ precipitation and hydrothermal method. The photocatalytic ATZ degradation efficiency of optimized heterojunction reached 52% within 175 min under visible light irradiation, which was 3.1, 3.7 and 1.7 times higher than that of CFO, LFO and ZIS, respectively. The enhanced photocatalytic activity was due to the excellent light capture capacity and improved photogenerated charge separation in CFO/LFO/ZIS double Z-scheme heterojunction photocatalyst. Meanwhile, some environmental factors on the influence of photocatalytic ATZ degradation performance were systematically investigated. Quenching experiments confirmed that ·OH, h+ and 1O2 were the main active species during the photocatalytic ATZ degradation process. The possible photogenerated charge separation route was proposed via the analysis of the IEF effects between CFO, LFO and ZIS. Finaly, the possible ATZ degradation pathway was deduced by LC-MS measurement and toxicity assessment of the intermediates were also evaluated by the Toxicity Estimation Software Tool (TEST). This work not only provided a potential magnetic recyclable ferrate based double Z-scheme heterojunction photocatalyst for enhancing photogenerated charge separation and light absorption, but also evaluated the intermediate toxicity and related environmental factors on the activity of photocatalyst, which was facilitating the practical application for the degradation of ATZ.

Fc-COOH modified MIL-101(Cr) as enhanced photocatalyst to efficiently degrade tetracycline under visible light

MIL-101(Cr) is an ideal material for wastewater treatment due to its large specific surface area, excellent water stability, and chemical stability. However, its limited light absorption capacity hinders its application. We loaded ferrocene carboxylic acid (Fc-COOH) onto MIL-101(Cr) by a post-synthetic modification method, which resulted in the MOF possessing excellent optical properties while maintaining its original skeleton structure. The MIL-101(Cr)/Fc-COOH (1:2), (abbreviated as CFCC-2) exhibited the best performance, achieving a removal rate of 96% for tetracycline (TC) in just 30 min. This removal rate is significantly higher compared to MIL-101(Cr) and Fc-COOH, which achieved removal rates of only 15% and 21%, respectively. We propose a possible Z-type heterojunction mechanism between MIL-101(Cr) and Fc-COOH to explain the excellent photocatalytic performance of CFCC-2. The intermediates in TC were identified using LC-MS, and the toxicity of these intermediates was predicted and evaluated through the Toxicity Estimation Software Tool (T.E.S.T.). This study provides new insights into the design and fabrication of MIL-101(Cr)-based catalysts as photodegrading organic pollutants.

Photothermal-synergistic peroxymonosulfate activation promoting carbamazepine degradation by Porphyra-derived porous biochar composites: Performance, mechanism, transformation pathway and practical application

Heterogeneous catalysis with peroxymonosulfate (PMS) activation has received increasing attention in recalcitrant contaminants treatment, but multidimensional coupling via engineered biochar materials and photothermal synergy is still rare. Herein, we reported photothermal-synergistic PMS activation by Porphyra-derived porous biochar composites (ZnS/NBC) for carbamazepine (CBZ) degradation. Benefitting from the high specific surface area, highly graphitic structure and strong light-to-heat conversion ability, ZnS/NBC10/PMS/light system showed enhanced degradation performance and nearly complete mineralization of CBZ. Meanwhile, this system maintained high degradation efficiency in real water bodies and natural sunlight condition, respectively. Mechanism analysis confirmed that the predominant role of 1O2 and the auxiliary involvement of SO4−, OH and electron transfer jointly contributed to the CBZ degradation. Finally, the possible degradation pathways of CBZ were elaborated based on the liquid chromatography-mass spectrometry results and Fukui index calculations, and the diminishing ecotoxicity of the accompanying degradation intermediate was evaluated using the toxicity estimation software tool. This study provides a new insight for advancing a comprehensive utilization of photothermal conversion and biochar-based PMS activators to organic wastewater purification.

Reversing Internal Electric Field Direction at BiVO4/TiO2 Heterostructure Interface by a Thin W‐VO2 Layer: Turning Waste Charge Carriers into Wealth

AbstractIn heterojunction photocatalysts, the band edge alignment and internal electric field (IEF) direction significantly affect the charge carrier separation, thus the photoconversion efficiency. For example, because of an unfavorable band alignment and compared to BiVO4 alone, BiVO4/TiO2 results in ≈24% reduction in photocurrent density in this study. Herein, a tungsten‐doped VO2 (W‐VO2) thin film is inserted between BiVO4 and TiO2 to modify unfavorable spike‐like conduction band offset and IEF direction in ternary heterojunction. After reversing the IEF direction and engineering the band edges through W‐VO2 insertion, the photocurrent density is enhanced by ≈145% and ≈91% compared to BiVO4/TiO2 and BiVO4, respectively at 1.23 V versus RHE. Besides, under visible light irradiation, the kinetics rate constant for tetracycline removal by BiVO4/W‐VO2/TiO2 photocatalyst is 225% higher than that of BiVO4/TiO2, due to utilizing charge carriers before being recombined, without doping the BiVO4 and TiO2 structures. Lastly, LC‐HR‐MS/MS analysis followed by the Toxicity Estimation Software Tool (T.E.S.T.) reveals the high importance of the band alignment on the detoxification of the solution. The tunability of the VO2 work function with a low bandgap, yet distinctive valence and conduction bands (which distinguished it from metals) opens new avenues for designing high‐performance heterojunction‐based devices.

Low concentration of peroxymonosulfate coupled with visible light triggers oxygen reactive species generation over constructed Bi25FeO40/BiOCl Z-scheme heterojunction for various tetracycline antibiotics removal

Photocatalytic peroxymonosulfate (PMS) oxidation systems demonstrate significant potential and promising prospects through the interconnection of photocatalytic and PMS oxidation for simultaneously achieving efficient pollutant removal and reduction of PMS dosage, which prevents resource wastage and secondary pollution. In this study, a Z-scheme Bi25FeO40/BiOCl (BOFC) heterojunction was constructed to carry out the photocatalytic PMS oxidation process for tetracyclines (TCs) pollutants at low PMS concentrations (0.08 mM). The photocatalytic PMS oxidation rate of Bi25FeO40/BiOCl composites for tetracycline hydrochloride (TCH), chlortetracycline (CTC), oxytetracycline (OTC) and doxycycline (DXC) reaches 86.6%, 83.6%, 86.7%, and 88.0% within 120 min. Simultaneously, the BOFC/PMS system under visible light (Vis) equally displayed the practical application prospects for the solo and mixed simulated TCs antibiotics wastewater. Based on the electron spin resonance (ESR) and X-ray photoelectron spectroscopy (XPS) valence band spectrum, a Z-scheme electron migration pathway was proposed to elucidate the mechanism underlying the performance enhancement of BOFC composites. Bi25FeO40 in BOFC composites can serve as active site for activating PMS by the formation of Fe3+/Fe2+ cycle. Toxicity estimation software tool (T.E.S.T.) and mung beans planting experiment demonstrates that BOFC/PMS/Vis system can reduce toxicity of TCs wastewater. Therefore, BOFC/PMS/Vis system achieves efficient examination in different water environments and efficient utilization of PMS, which displays a scientific reference for achieving environmentally-friendly and resource-saving handling processes.

0D/2D/0D heterostructure of SrTiO3/BiOBr/Cu2O double Z-scheme for elimination sulfadiazine: Insight into performance, mechanism, and toxicity assessment

Z-scheme heterojunction photocatalysts, notable for their efficient generated charge separation performance, have attracted significant attention for solving environmental pollution. Herein, novel 0D/2D/0D SrTiO3/BiOBr/Cu2O double Z-scheme ternary heterojunction are fabricated via a simple synthetic strategy. The double Z-scheme heterojunction facilitates the separation and migration of photogenerated charges, as confirmed by the photoluminescence (PL), transient photocurrent response (I–T), and electrochemical impedance spectrum (EIS). The catalyst presented in this work exhibits excellent photocatalytic performance under visible light, degrading 94.3% of sulfadiazine (SDZ) in 30 min. Moreover, it has a rate constant that is 1.95 and 2.0 times greater than that of SrTiO3/BiOBr and BiOBr, respectively. The X-ray photoelectron spectroscopy valence band (VB–XPS) and Mott–Schottky (M–S) measurement results provide further insights into the double Z-scheme heterojunction charge-transfer mechanism of SrTiO3/BiOBr/Cu2O. According to density functional theory (DFT) calculations, free radical capture tests, and identification based on liquid chromatography-mass spectrometry (LC–MS), the reaction species (h+, •OH, and •O2–) are crucial in the photocatalytic degradation of SDZ and its intermediates. Furthermore, the toxicity of the intermediates was analyzed using mung bean sprouting experiment and Toxicity Estimation Software Tool (T.E.S.T) software.

Rational construction of bromine doped rose-like Bi2O2CO3 microspheres for enhanced visible-light-driven degradation

Optimizing the charge distribution of photocatalysts through halide ion doping has been recognized as an effective approach to enhance photocatalytic activity. Herein, the bromine doped rose-like Bi2O2CO3 microspheres were prepared through a one-step hydrothermal process. The visible diffuse reflectance spectroscopy (DRS) revealed that the bromine doping led to a narrowed band gap of Bi2O2CO3 and optimized band structure. In addition, bromine doping can achieve efficient separation of photogenerated electron-hole pairs. Thus, the photodegradation efficiency of the antibiotic oxytetracycline (OTC) and the dye rhodamine B (RhB) were significantly improved over bromine doped rose-like Bi2O2CO3 microspheres, which is 63.5% for OTC and 97.5% for RhB under visible light irradiation. The kinetic constants of the Br-Bi2O2CO3-2 material are 27.3 times for OTC and 156.2 times for RhB compared with those of pristine Bi2O2CO3. The enhanced photocatalytic performance can be attributed to the optimized carrier separation ability and broadened range of light response. The possible intermediates were identified by mass spectrometry (MS), and the degradation pathways were determined. A gradual decrease in toxicity during degradation was found by the Toxicity Estimation Software Tool (T.E.S.T). This work provides a new idea to construct high-performance photocatalysts for organic pollutants degradation.

Exploring the roles of ascorbic acid/L-cysteine in boosted carbamazepine degradation by biochar-CuFe2O4/Fe2O3/CuO/peroxymonosulfate: Taguchi optimization and mechanistic studies

The present research aimed to improve the efficiency of a novel walnut shell biochar-CuFe2O4/Fe2O3/CuO (BC-CuFeO) nanocomposite for the activation of peroxymonosulfate (PMS) for the degradation of carbamazepine (CBZ), as a recalcitrant organic pollutant. Ascorbic acid (H2A) and L-cysteine (LC) were utilized to significantly increase CBZ removal efficiency in the BC-CuFeO/PMS system. An L-16 Taguchi design was applied to identify the relative significance of the operating parameters for the degradation of CBZ. In addition, both the BC-CuFeO/PMS/H2A and BC-CuFeO/PMS/LC systems demonstrated outstanding CBZ degradation performance in the presence of humic acid, sodium chloride, and sodium nitrate, respectively. The scavenging experiments indicated that 1O2, ·OH, O2•−, and SO4•− were responsible for CBZ degradation in the BC-CuFeO/PMS/H2A system, while O2•−, 1O2, and ·OH contributed to CBZ degradation in the BC-CuFeO/PMS/LC system. Furthermore, the intermediates and pathways of CBZ degradation were determined via Q-TOF-MS analysis, and the potential toxicity of the products was assessed via Toxicity Estimation Software Tool analysis. The practicality of the nanocomposites was also evaluated through the fabrication of catalytic balls and catalytic membranes, followed by the study of their stability for wastewater treatment. In conclusion, this study provides novel and promising PMS activation methods for the efficient removal of recalcitrant pollutants from wastewater.

Effective degradation of organophosphorus pesticide by photo-Fenton and in-situ recovery/utilization of the generated phosphorus: Dual function of iron ions

Efficient recovery and utilization of the generated phosphorus during the process of organophosphorus pesticides degradation is promising but still challenging. In this study, a photo-Fenton-crystallization sequential processes were developed to achieve the degradation of organophosphorus pesticides and simultaneous recovery/utilization of the generated phosphate. In this system, iron ions exhibited dual functionality: activator of the photo-Fenton reaction and crystallizing agent of the generated phosphate and the crystals obtained were proved to be vivianite by X-ray Diffraction and Scanning Electron Microscopy. The results showed that a trichlorfon degradation rate exceeding 90% and a vivianite yield of 85.1% was achieved. Parameters such as pH and the Fe-P ratio play pivotal roles in phosphorus recovery efficiency from wastewater. In addition, the toxicity of the degradation by-products was much less than that of trichlorfon by the Toxicity Estimation Software Tool. Additionally, the recovered vivianite exhibits advantageous catalytic properties to activate peroxymonosulfate for the degradation of different pollutants. This study provides a novel perspective for the treatment and utilization of organophosphorus pesticides.

Expeditive carbofuran pesticide degradation by submerged thermal plasma and its accelerated mineralization by persulfate addition

Rapid degradation of carbofuran (CBF) pesticide is effectively achieved by submerged thermal plasma (STP) without and with the addition of persulfate (PS) at two different concentrations (10 and 20 ppm). Degradation efficiency was examined using high-performance liquid chromatography (HPLC), and mineralization percentage was determined by total organic carbon (TOC) analysis. Adding 10 ppm PS showed higher degradation and mineralization percentages of 99.5% and 65.2%, respectively, than mere plasma treatment and 20 ppm PS addition to CBF solution. A relatively higher energy yield of 40 mg/kWh and a first order kinetic reaction rate of 0.262 min−1 were obtained in the 10 PS added STP treatment. Liquid chromatography mass spectrometry (LCMS) analysis illustrated reaction intermediates formed during plasma treatment. Scavenger investigation implied that •OH radical is the prime cause of CBF degradation, as degradation percentage declined to 50% in all conditions. Toxicity assessment of CBF and its degradation products was predicted using Toxicity estimation software tool (TEST), and plasma treated solutions (PTS) were experimentally investigated on Eudrilus eugeniae earthworms by monitoring its mortality rate, self-assemblage, and histopathological analysis. A lower mortality rate (46%) and self-assemblage (167 s) of earthworms were detected for plasma treated CBF than for the other conditions. The results reveal that PTS is less toxic for earthworms than untreated CBF solution. These findings imply that STP is an effective technique for bio-recalcitrant pollutants degradation in agrochemical industries.

Conversion of CoNiFe-LDH to CoNiFe-MOF/LDH as catalyst for efficient heterogeneous electro-Fenton degradation of sulfonamide antibiotics

The widespread use of antibiotics leads to spread of resistance bacteria and genes in natural water and has a potential threat to human health. Herein, a nanorod CoNiFe-MOF/LDH was synthesized using a self-sacrificial strategy and employed to degrade sulfamethazine (SMT) by heterogeneous electro-Fenton (HEF). The conversion of CoNiFe-LDH to CoNiFe-MOF/LDH resulted in a significant enhancement of specific surface area (from 13.96 to 32.26 m2 g−1) and electroactive surface area (from 2.20 to 4.22 mm2), and the degradation rate of SMT increased from 88.53% to 98.41% within 60 min. The free radical capture experiments indicated that ·OH and 1O2 played a significant role in the HEF process. The CoNiFe-MOF/LDH catalyst could be recycled 5 times with degradation rate of over 90%, it also demonstrated excellent resistance towards inorganic ions and humic acid. In addition, the CoNiFe-MOF/LDH exhibited remarkable degradation efficiency for 8 sulfonamides (over 89%). Mass spectrometry analysis indicated that SMT was oxidatively degraded via three possible pathways. According to the analysis of Toxicity Estimation Software Tool, the acute toxicity of SMT was effectively weakened. The CoNiFe-MOF/LDH catalyst has potential application prospect in wastewater treatment.

Sustainable cycling and mechanism of Co(II)/Co(IV)/Co(III) with S(IV) highly triggered by Co(IV) in E/Co(II)/S(IV) for enhanced removal of reactive brilliant red X-3B

The massive discharge and inadequate treatment of dye wastewater have led to the extensive accumulation of azo dyes in natural water bodies, which is a severe threat to human health. In this study, a novel homogeneous electrochemical system, denoted E/Co(II)/S(IV), was developed by the incorporation of an electric field and cobalt/sulfite. Notably, the decontamination efficiency of the E/Co(II)/S(IV) system for reactive brilliant red X-3B (X-3B) was 95.14 % within 10 min, which was accomplished by utilizing only a trace amount of Co(II). The entire process exhibited an exceptionally low energy consumption of only 0.331 kWh/m3. Single-factor experiments were conducted to explore the influence of various operational parameters and water matrix components on the system decontamination efficiency. By combining the chelator EDTA and chemical probe PMSO, the presence of Co(III) and Co(IV) was detected. The results showed that Co(IV) mainly triggered the chain reaction. The activation products of S(IV), including SO3•−, SO4•−, SO5•− and HO∙, played a dominant role in the degradation of X-3B, with SO4•− having the most substantial contribution. Under anodic oxidation, Co(II) underwent double-electron transfer, leading to the conversion of Co(II) into Co(IV). Subsequently, Co(IV) activated S(IV) via a single-electron transfer mechanism, initiating a free radical chain reaction. During the reaction, Co(IV) transformed into Co(III) and Co(II), thus achieving the Co(II)/Co(IV)/Co(III) cycle. The generation of oxygen as a result of the electrochemical process offers a viable solution for addressing the issue of hypoxia stemming from the rapid activation of S(IV). The active sites in the X-3B molecule were elucidated through density functional theory predictions, and three degradation pathways for X-3B were identified via mass spectrometry analysis. The toxicological characteristics of both X-3B and its degradation products were comprehensively assessed using toxicity estimation software tool and algal culture experiments. This research offers valuable insights into the refinement of cobalt/sulfite systems and introduces innovative concepts for electrochemical applications, which have broad-reaching implications for dye wastewater purification.

Preparation of O-g-C3N4 nanowires/Bi2O2CO3 porous plate composite photocatalysts for the efficient degradation of tetracycline hydrochloride in wastewater

Both g-C3N4 and Bi2O2CO3 are good photocatalysts for the removal of antibiotic pollutants, but their morphological modulation and catalytic performance need to be further improved. In this study, the calcination-hydrothermal method is used to prepare a O-g-C3N4@Bi2O2CO3 (CN@BCO) composite photocatalyst from dicyandiamide and bismuth nitrate. The prepared catalyst is characterized through various methods, including X-ray diffraction (XRD) and transmission electron microscopy (TEM). Further, the effects of different parameters, such as catalyst concentration and initial pH of the reaction solution, on its photocatalytic activity are investigated. The results show that the CN@BCO sample achieves an optimal degradation rate of 98.1% for tetracycline hydrochloride (TCH) with a concentration of 20 mg/L and a removal rate of 69.4% for total organic carbon (TOC) at 40 min. The quenching experiments show that ·O2−, h+, and ·OH participate in the photocatalytic process, with ·O2− being the most dominant active species. The toxicity of the predicted TCH degradation intermediates is analyzed using Toxicity Estimation Software Tool (TEST). Overall, the CN@BCO composite exhibits excellent photocatalytic performance, making it a promising candidate for environmental purification and wastewater treatment.

Homogeneous oxidation of EE2 by ozone: Influencing factors, degradation pathway, and toxicity assessment

17α-Ethinylestradiol(EE2) is a common hormone drug that plays an essential role in endocrine and reproductive health. However, estrogens are degraded only to a limited extent by humans and livestock themselves, and most of them are excreted in undegraded or partially degraded form from human and livestock feces and urine into water bodies, posing a austere ecological risk. Of the known degradation processes in wastewater treatment plants, ozone-induced advanced oxidation shows tremendous potential. At the same time, the limitations of the test methodology makes it extremely difficult to do an in-depth investigation of the degradation mechanism. In this study, the influencing factors, including ozone dose, initial concentration, and pH were investigated. The degradation pathways of EE2 were analyzed by combing with quantum chemical calculations and high performance liquid chromatography coupled with quadrupole-time of flight tandem mass spectrometry (HPLC-Q-TOF-MS). Toxicity Estimation Software Tool (T.E.S.T) evaluated EE2 and its degradation intermediates for a variety of toxicities. And the results showed that reactions such as oxidative hydroxylation of the benzene ring and oxidative ring opening of the aliphatic ring mainly occurred during the degradation of estrogens, and the reaction was initially fast. The degradation effect is lower under neutral conditions, and the acidity and alkalinity of the solution are reduced with the reaction process under strong acid and alkaline conditions. The products of the experimental reactions reflect the active site, e.g., product P1 reflects C(5) as the site of easy reaction, which is consistent with previous theoretical predictions, suggesting that theoretical studies can provide complementary information on oxidation. The toxicity of intermediates obtained from partial ozone degradation improved compared to EE2, and the mutagenicity of EE2 was elevated greatly. However, single ozonation significantly diminished the developmental toxicity and bioaccumulation factor for a large proportion of intermediates. This work may contribute to the theoretical foundation for the practical application of ozone oxidation of environmental estrogens.

Constructing of Fe-Cu bimetallic MOFs derived electro-Fenton cathode for efficient norfloxacin removal

Heterogeneous electro-Fenton (H-EF) is a promising technology for the removal of persistent organic pollutants. It is urgently necessary to exploit effective cathode. In this study, the development of a stable FeCu-N doped C is modified in carbon felt (FC12-NC@CF) as a cathode for norfloxacin removal in heterogeneous electro-Fenton. FC12-NC, with a typical rod-like morphology derived from Fe/Cu bimetal MOF, is synthesized via carbonization in N2. The synergistic effect of Fe-Cu accelerated electron transfers and remarkably enhanced the oxygen reduction reaction (ORR) toward the two-electron process (n = 2.13). At a wide pH range (pH 3–9), norfloxacin (NOR) is removed efficiently within 90 min, while the modified cathode has excellent stability and catalytic capacity after six recycle runs. A possible mechanism of NOR removal was suggested for this H-EF process, confirming that hydroxyl radicals were the main active species. Based on the experimental results, the intermediates of NOR and the possible degradation pathways were proposed. According to the Toxicity Estimation Software Tool (T.E.S.T.), the toxicity of NOR was predicted to be partly minimized after the H-EF reaction. The prepared cathode was cost-effective, demonstrating a good application prospect in wastewater treatment.

Development of efficient and economic Bi2O3/BN/Co3O4 composite photocatalyst: Degradation mechanism, pathway and toxicity study of norfloxacin

The production of cheap, efficient, and stable photocatalysts for degrading antibiotic contaminants remains challenging. Herein, Bi2O3/boron nitride (BN)/Co3O4 ternary composites were synthesized using the impregnation method. The morphological characteristics, structural features, and photochemical properties of the prepared photocatalysts were investigated via X-ray diffraction, Fourier-transform infrared spectroscopy, X-ray photoelectron spectroscopy, scanning electron microscopy, high-resolution transmission electron microscopy, and ultraviolet–visible (Vis) diffuse reflectance spectrum techniques. BN was used as a charge transfer bridge in the ternary composites, which afforded a heterojunction between the two semiconductors. The formation of the heterojunction substantially enhanced the charge separation and improved the photocatalyst performance. The degradation activity of the Bi2O3/BN/Co3O4 ternary composites against norfloxacin (NOR) under Vis light irradiation was investigated. The degradation rate of NOR using 5-wt% Bi2O3/BN/Co3O4 reached 98% in 180 min, indicating excellent photocatalytic performance. The ternary composites also exhibited high photostability with a degradation efficiency of 88.4% after five cycles. Hydroxyl radicals (•OH), superoxide radicals (•O2−), and holes (h+) played a synergistic role in the photocatalytic reaction, where h+ and •O2− were more important than •OH. Consequently, seven intermediates and major photocatalytic degradation pathways were identified. Toxicity experiments showed that the toxicity of the degradation solution to Chlorella pyrenoidosa decreased. Finally, the ecotoxicity of NOR and its intermediates were analyzed using the Toxicity Estimation Software Tool, with most intermediates exhibiting low toxicity.

Synthesis, molecular docking, QSTR and in‐silico ADME studies of novel 1,3‐thiazolidine‐amide derivatives as hybrid bioactive heterocycles

AbstractIn this article, we described synthesis of 1,3‐thiazolidine ‐ amide hybrid derivatives by two different methods from (S)‐2‐amino‐3‐(4‐(benzyloxy)phenyl)‐1‐(thiazolidin‐3‐yl)propan‐1‐one (4). In first method, catalytic amidation was carried out under microwave irradiation using Ceric Ammonium Nitrate (CAN) as a green catalyst where as in second conventional method; CDI was used as a significant coupling reagent to optimize reaction condition and yield of product. All new compounds were well characterized by 1H NMR, 13C NMR, IR and ESMS spectral techniques and evaluated in vitro antibacterial and antifungal activity. The molecular docking study revealed that the designed compounds snuggly fit in the active site of 4WMZ protein. In addition, the QSTR study of new compounds were carried out with the help of Toxicity Estimation Software Tool (T.E.S.T). The results showed slight toxic nature of new compounds. In‐silico ADME studies significant values of pharmacokinetic parameters and demonstrated good drug like characteristics based on Lipinski's rule of five.

Nitrogen-doped carbon enhances Fe0 activation for efficient tetrabromobisphenol a decontamination and its removal mechanism

Biomass derived N-doped carbon-encapsulated nano zero-valent iron (NC@Fe0) was successfully used to activate hydrogen peroxide (H2O2) for efficient oxidation of tetrabromobisphenol A (TBBPA). The as-prepared NC@Fe0 exhibited high H2O2 activation performance, with a TBBPA removal efficiency of 95.9 % and an oxidation rate constant of 0.031 min−1. The quenching experiments and electrochemical tests showed that the overall contributions of nonradical pathways were over 83.0 %, via synergistic production of singlet oxygen (1O2) and an electron transfer process (ETP). Specifically, the N group on NC@Fe0 greatly enhanced 1O2 production, while formation of surface complexes (OVs-H2O2) was responsible for the ETP mechanism. High Performance Liquid Chromatography Quadrupole Time-of-Flight Mass Spectrometer (HPLC-Q-TOF MS/MS) and Toxicity Estimation Software Tool (T.E.S.T) clearly demonstrated that products were mainly generated via debromination and β-scission, where the products were less toxic than the parent. During practical wastewater, in both lake water and domestic wastewaters, NC@Fe0/H2O2 removed over 91.0 % of TBBPA. This study highlighted the considerable contribution of nonradicals in contaminant removal and enriched our understandings of a green activator for future environmental remediations.