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Due to the frequent detection and potential toxicity of moxifloxacin (MOX), its removal technology had attracted attention in recent years. In this research, CuFeS2/MXene was prepared and used to activate peroxymonosulfate (PMS) to remove MOX. The degradation efficiencies, kinetics, influences, and reaction mechanism of MOX by CuFeS2/MXene/PMS were investigated. The synergistic effect of CuFeS2 and MXene significantly enhanced PMS activation, producing SO4â¢-, HOâ¢, and 1O2 as the main active species. By adding 0.12 g/L CuFeS2/MXene and 0.12 mM PMS, MOX removal efficiency reached 99.1% within 40 min, with a rate constant of 0.1073 min-1. The composite ratios of CuFeS2/MXene impacted PMS activation more significantly than catalyst dosages and PMS concentrations. Acidic conditions were favorable for the degradation of MOX, while HCO3-, HPO42-, Mn2+, and HA had the inhibitory effects. Twelve major products were detected by HPLC-MS, and DFT was used to illustrate possible degradation pathways of MOX, including the removal of nitrogen-containing heterocycle and transformations of quinolone moieties. Toxicity analysis showed that the developmental toxicity, mutagenicity, and acute toxicity of degradation products tended to decrease. CuFeS2/MXene could exhibit excellent reusability, maintaining an average MOX degradation efficiency of 90.8% in the 7-cycle experiments.
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Moxifloxacino , Contaminantes Químicos del Agua , Cobre/química , Peróxidos/química , CinéticaRESUMEN
Calcium hydroxide represents the most commonly used intracanal dressing between sessions; however, it may not be effective against all types of microorganisms. Several compounds of plant origin have attracted increasing attention from researchers in recent years. The objective of this study was to evaluate the cytocompatibility and antimicrobial activity of calcium hydroxide associated with the essential oil of Cyperus articulatus and the new bioceramic intracanal medicament Bio-C Temp®. Five experimental groups were designed: group Ca-C. articulatus essential oil; group CHPG-calcium hydroxide associated with propylene glycol; group CHCa-essential oil of C. articulatus associated with calcium hydroxide; and group U-UltraCal® XS; group BCT-Bio-C Temp®. The control group was a culture medium. Cytocompatibility was assessed by the methyltetrazolium (MTT) assay after exposure of the Saos-2 human osteoblast-like cell line to dilutions of commercial products/associations for 24 h and 72 h. The antimicrobial activity against mature Enterococcus faecalis biofilm was evaluated by the crystal violet assay. All commercial products/associations showed a cell viability similar to or even higher than the control group (p > 0.05) for both periods evaluated. C. articulatus essential oil associated or not with calcium hydroxide showed better antibiofilm capacity. C. articulatus associated or not with calcium hydroxide showed superior cytocompatibility and antimicrobial capacity, representing a promissory intracanal medicament.
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In this study, we investigated the degradation of the flame retardant tetrabromobisphenol A (TBBPA) using platinized tungsten oxide (Pt/WO3), synthesized via a simple photodeposition method, under visible light. The results of degradation experiments show a significant enhancement in TBBPA degradation upon surface platinization of WO3, with the degradation rate increasing by 13.4 times compared to bare WO3. The presence of Pt on the WO3 surface stores conduction band electrons, which facilitates the two-electron reduction of oxygen and enhances the production of valence band holes (hVB+) and hydroxyl radicals (âOH). Both hVB+ and âOH are significantly involved in the degradation of TBBPA in the visible light-irradiated Pt/WO3 system. This was verified through fluorescence spectroscopy employing coumarin as a chemical probe and oxidizing species-quenching experiments. The analysis of degradation products and their toxicity assessment demonstrate that the toxicity of TBBPA-contaminated water is significantly reduced after Pt/WO3 photocatalysis. The degradation rate of TBBPA increased with increasing Pt/WO3 dosage, reached an optimum at a Pt content of 0.5 wt%, but decreased with increasing TBBPA concentration. The decrease in degradation efficiency of Pt/WO3 was minor, both in the presence of various anions and after repeated use. This study proposes that Pt/WO3 is a viable photocatalyst for the degradation of TBBPA in water under visible light.
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Liquid crystal monomers (LCMs) are a new class of emerging pollutants with high octanol-water partition coefficients; however, their transformation behavior and associated risk to environments with high organic matter content has rarely been reported. In this study, we investigated the photodegradation kinetics, mechanism, and toxicity variation of 23 LCMs on leaf wax models (e.g., organic solvents methanol and n-hexane). The order of the photolysis rates of these LCMs were biphenylethyne LCMs > phenylbenzoate LCMs > diphenyl/terphenyl LCMs under simulated sunlight, while the phenylcyclohexane LCMs were resistant to photodegradation. The phenylbenzoate and biphenylethyne LCMs mainly undergo direct photolysis, while the diphenyl/terphenyl LCMs mainly undergo self-sensitized photolysis. The main photolysis pathways are the cleavage of ester bonds for phenylbenzoate LCMs, the addition, oxidation and cleavage of alkynyl groups for biphenylethyne LCMs, and the cleavage/oxidation of chains attached to phenyls and the benzene ring opening for diphenyl/terphenyls LCMs. Most photolysis products remained toxic to aquatic organisms to some degree. Additionally, two quantitative structure-activity relationship models for predicting kobs of LCMs in methanol and n-hexane were developed, and employed to predict kobs of 93 LCMs to fill the kobs data gap in systems mimicking leaf surfaces. These results can be helpful for evaluating the fate and risk of LCMs in environments with high content of organic phase.
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Cristales Líquidos , Fotólisis , Relación Estructura-Actividad Cuantitativa , Cinética , Cristales Líquidos/química , Luz SolarRESUMEN
ETHNOPHARMACOLOGICAL RELEVANCE: Amomum villosum Lour. is a widely esteemed species of medicinal plant on a global scale. Its medicinal properties have been documented as early as the Tang Dynasty, particularly the fruit, which holds significant medicinal and culinary value. This plant is extensively found in tropical and subtropical regions across Asia. It possesses the properties of warming the middle and dispelling cold, regulating Qi to invigorate the spleen, harmonizing the stomach to alleviate vomiting, and nourishing deficiencies. In recent years, A. villosum has garnered global attention for its remarkable biological activity. Currently, numerous bioactive compounds have been successfully isolated and identified, showcasing a diverse array of pharmacological activities and medicinal benefits. AIM OF THE WORK: This review aims to provide a comprehensive analysis of the research advancements in the geographical distribution, botany, traditional applications, phytochemistry, pharmacological activity, quality control, clinical applications, and toxicology of A. villosum. Furthermore, a critical summary of the current research and future prospects of this plant is presented. MATERIALS AND METHODS: Obtain information about A. villosum from ancient literature, doctoral and master's theses, and scholarly databases including Google Scholar, Web of Science, PubMed, China National Knowledge Infrastructure (CNKI), ScienceDirect, plant directories, and clinical reports. RESULTS: At present, about 500 compounds have been isolated and identified from various organs of A. villosum, including monoterpenoids, sesquiterpenoids, diterpenoids, flavonoids, phenols, polysaccharides, and other components. Modern pharmacological studies have revealed that A. villosum exhibits exceptional biological activities in vitro and in vivo, such as anti-inflammatory, antioxidant, liver protection, anti-tumor, hypoglycemic, anti-microbial, regulating gastrointestinal activity, immune regulation, regulating flora, anti-obesity, estrogen, and more. Some of these activities have found extensive application in clinical practice. CONCLUSION: A. villosum, as a well-established medicinal herb, holds significant therapeutic potential and is also valued for its culinary applications. Currently, the research on the active components or crude extracts of A. villosum and their potential mechanisms of action remains limited. Furthermore, certain pharmacological activities require further elucidation for a comprehensive understanding of its internal mechanisms. Moreover, it is strongly recommended to prioritize research on pharmacokinetics and toxicity studies. These efforts will facilitate a thorough exploration of the potential of A. villosum and establish a robust foundation for its potential clinical applications.
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Heavy metal pollution is a significant environmental concern with detrimental effects on ecosystems and human health, and traditional remediation methods may be costly, energy-intensive, or have limited effectiveness. The current study aims were to investigate the impact of heavy metal toxicity in Eisenia fetida, the growth, reproductive outcomes, and their role in soil remediation. Various concentrations (ranging from 0 to 640 mg per kg of soil) of each heavy metal were incorporated into artificially prepared soil, and vermi-remediation was conducted over a period of 60 days. The study examined the effects of heavy metals on the growth and reproductive capabilities of E. fetida, as well as their impact on the organism through techniques such as FTIR, histology, and comet assay. Atomic absorption spectrometry demonstrated a significant (P < 0.000) reduction in heavy metal concentrations in the soil as a result of E. fetida activity. The order of heavy metal accumulation by E. fetida was found to be Cr > Cd > Pb. Histological analysis revealed a consistent decline in the organism's body condition with increasing concentrations of heavy metals. However, comet assay results indicated that the tested levels of heavy metals did not induce DNA damage in E. fetida. FTIR analysis revealed various functional group peaks, including N-H and O-H groups, CH2 asymmetric stretching, amide I and amide II, C-H bend, carboxylate group, C-H stretch, C-O stretching of sulfoxides, carbohydrates/polysaccharides, disulfide groups, and nitro compounds, with minor shifts indicating the binding or accumulation of heavy metals within E. fetida. Despite heavy metal exposure, no significant detrimental effects were observed, highlighting the potential of E. fetida for sustainable soil remediation. Vermi-remediation with E. fetida represents a novel, sustainable, and cutting-edge technology in environmental cleanup. This study found that E. fetida can serve as a natural and sustainable method for remediating heavy metal-contaminated soils, promising a healthier future for soil.
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Restauración y Remediación Ambiental , Metales Pesados , Oligoquetos , Reproducción , Contaminantes del Suelo , Oligoquetos/efectos de los fármacos , Metales Pesados/toxicidad , Animales , Contaminantes del Suelo/toxicidad , Reproducción/efectos de los fármacos , Restauración y Remediación Ambiental/métodos , Ensayo Cometa , Espectroscopía Infrarroja por Transformada de Fourier , Daño del ADN , Suelo/químicaRESUMEN
The ecological impact of emerging contaminants (ECs) in aquatic environments has raised concerns, particularly with regards to urine as a significant source of such contaminants in wastewater. The current investigation used the UV/Peracetic Acid (UV/PAA) processes, an innovative advanced oxidation technology, to effectively separate two emerging pollutants from urine at its source, namely, ciprofloxacin (CIP) and bisphenol A(BPA). The research findings demonstrate that the presence of the majority of characteristic ions has minimal impact on the degradation of ECs. However, in synthetic hydrolyzed urine, only NH4+ inhibits the degradation of two types of ECs, with a more pronounced effect observed on CIP degradation compared to BPA.The impact of halogen ions, specifically Cl- and I-, on the degradation of CIP in synthetic hydrolyzed urine was a complex phenomenon. When these two halogen ions are present individually, the generation of reactive halogen species (RHS) within the system enhances the degradation of CIP. However, when both types of ions coexist, the formation of diatomic radical species partially inhibits degradation. In terms of BPA degradation, while the production of reactive chlorine species (RCS) to some extent hinders the reaction rate, the generation of reactive iodine species (RIS) promotes the overall process. CIP undergoes fragmentation of the piperazine and quinoline rings, decarboxylation, defluorination reactions, as well as substitution reactions, leading to the formation of products with simplified structures. The degradation of BPA occurs gradually through hydroxyl and halogen substitution as well as isopropyl cleavage. The preliminary toxicity analysis confirmed that the presence of halogen ions in urine resulted in the formation of halogenated products in two types of ECs, albeit with an overall reduction in toxicity. The UV/PAA processes was considered to be an effective and relatively safe approach for the separation of ECs in urine.
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Efficient treatment of textile dyeing wastewater can be achieved through electrocoagulation (EC) with minimal sludge production; however, the selection of the appropriate electrode is essential in lowering overall costs. Also, the reuse of the treated aqueous azo dye solution from this process has not been explored in detail. With these objectives, this study aims to treat synthetic azo dye solutions and achieve high colour removal efficiency (CRE%) using similar (Ti-Ti) and dissimilar (Ti-Cu) metal electrodes through EC with an attempt to reduce the cost. The aqueous Coralene Rubine GFL azo dye was used to examine the efficiency and cost of the EC process. X-Ray Photoelectron Spectroscopy was used to study the EC mechanism, while High Performance Liquid Chromatography was used to analyse the degradation of the dye and the formation of intermediate compounds. The concentration of metal ions in the treated dye solution was quantified using Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES), with Ti-Ti treated solution having 14.20 mg/L concentration of Ti and Ti-Cu treated solution having 0.078 mg/L of Ti and 0.001 mg/L of Cu, respectively. Colour removal efficiency of 99.49% was obtained for both electrode sets, with a lower operating time and voltage for dissimilar metal combination. Ecotoxicity studies showed negligible toxicity of Ti-Cu treated dye samples compared to untreated solutions. Survival rate, protein estimation, and catalase activity was used to validate the treatment method's efficacy. The study found that the dissimilar electrode material exhibited reduced toxicity due to the presence of heavy metals below the permissible limit.
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Electrólisis , Electrodos , Colorantes/química , Colorantes/economía , Colorantes/toxicidad , Electrólisis/métodos , Concentración de Iones de Hidrógeno , Espectrofotometría , Cromatografía Líquida de Alta Presión , Animales , Pez Cebra , Titanio/química , Cobre/químicaRESUMEN
Antimicrobial peptides (AMPs) represent a promising antibiotic alternative to overcome drug-resistant bacteria by inserting into the membrane of bacteria, resulting in cell lysis. However, therapeutic applications of AMPs have been hindered by their ability to lyse eukaryotic cells. GF-17 is a truncated peptide of LL-37, which has perfect amphipathicity and a higher hydrophobicity, resulting in higher haemolytic activity. However, there is no significant difference in the cytotoxicity against human lung epithelial cells between the GF-17 and LL-37 groups, indicating that there are significant differences in the sensitivity of different human cells to GF-17. In this study, LL-37 and GF-17 were administered to mouse lungs via intranasal inoculation. Blood routine examination results showed that LL-37 did not affect the red blood cells, platelet, white blood cells and neutrophil counts, but GF-17 decreased the white blood cells and neutrophil counts with the increasing concentration of peptides. GF-17-treated mice suffer a body weight loss of about 2.3 g on average in 24 h, indicating that GF-17 is highly toxic to mice. The total cell counts in the bronchoalveolar lavage fluid from GF-17-treated mice were 4.66-fold that in the untreated group, suggesting that GF-17 treatment leads to inflammation in the lungs of mice. Similarly, the histological results showed the infiltration of neutrophils in the lungs of GF-17-treated mice. The results suggest that the administration of GF-17 in the lungs of mice does not affect the red blood cells and platelet counts in the blood but promotes neutrophil infiltration in the lungs, leading to an inflammatory response. Therefore, we established a mouse acute lung injury model to preliminarily evaluate the in vivo toxicity of AMPs. For AMPs with a clinical application value, systematic research is still needed to evaluate their acute and long-term toxicity.
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The increasing presence of contaminants of emerging concern in wastewater and their potential environmental risks require improved monitoring and analysis methods. Direct toxicity assessment (DTA) using bioassays can complement chemical analysis of wastewater discharge, but traditional in vivo tests have ethical considerations and are expensive, low-throughput, and limited to apical endpoints (mortality, reproduction, development, and growth). In vitro bioassays offer an alternative approach that is cheaper, faster, and more ethical, and can provide higher sensitivity for some environmentally relevant endpoints. This study explores the potential benefits of using whole water samples of wastewater and environmental surface water instead of traditional solid phase extraction (SPE) methods for in vitro bioassays testing. Whole water samples produced a stronger response in most bioassays, likely due to the loss or alteration of contaminants during SPE sample extraction. In addition, there was no notable difference in results for most bioassays after freezing whole water samples, which allows for increased flexibility in testing timelines and cost savings. These findings highlight the potential advantages of using whole water samples in DTA and provide a framework for future research in this area.
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Bioensayo , Monitoreo del Ambiente , Aguas Residuales , Contaminantes Químicos del Agua , Bioensayo/métodos , Contaminantes Químicos del Agua/análisis , Contaminantes Químicos del Agua/toxicidad , Monitoreo del Ambiente/métodos , Aguas Residuales/química , Extracción en Fase Sólida/métodos , Animales , Pruebas de Toxicidad/métodosRESUMEN
Owing to their beneficial functional capabilities, essential oils were largely used. However, their low aqueous solubility, instability, and high volatility urged scientists to their encapsulation with cyclodextrins (CDs) to tackle their shortcomings. In this study, the co-precipitation method was used to prepare ß-CD/Eucalyptus globulus essential oil (EGEO) inclusion complexes (ICs). ß-CD/EGEO ICs were prepared at ratios (w:w) 1:2 and 1:4 with an encapsulation efficiency of 93 and 96%, respectively. The ICs characterization using the Fourier transform Infrared spectroscopy, differential scanning calorimetry, X-ray powder diffraction, Dynamic Light Scattering, and Laser Doppler Velocimetry confirmed the formation of ß-CD/EGEO ICs. The insecticidal activity of the free EGEO and ICs was explored and displayed that the complex ß-CD/EGEO 1:4 had the highest activity with the lowest LC50 against Ephestia kuehniella larvae (5.03 ± 1.16 mg/g) when compared to the free oil (8.38 ± 1.95 mg/g). Molecular docking simulations stipulated that the compound α-Bisabolene epoxide had the best docking score (ΔG = -7.4 Kcal/mol) against the selected insecticidal target α-amylase. Additionally, toxicity evaluation of the studied essential oil suggested that it could be safely used as a potent bioinsecticide as compared to chemical insecticides. This study reveals that the formation of ß-CD/EGEO ICs enhanced the oil activity and stability and could be a promising and safe tool to boost its application in food or pharmaceutical fields.
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Eucalyptus , Insecticidas , Larva , Simulación del Acoplamiento Molecular , Aceites Volátiles , beta-Ciclodextrinas , Animales , Insecticidas/química , Insecticidas/farmacología , Larva/efectos de los fármacos , Aceites Volátiles/farmacología , Aceites Volátiles/química , Eucalyptus/química , beta-Ciclodextrinas/química , beta-Ciclodextrinas/farmacología , Escarabajos/efectos de los fármacos , Espectroscopía Infrarroja por Transformada de Fourier , Difracción de Rayos XRESUMEN
The combination of ozone (O3) and ferrate (Fe(VI)) oxidation technology demonstrates substantial potential for practical applications, though it has been underreported, resulting in gaps in comprehensive activity assessments and thorough exploration of its mechanisms. This study reveals that the previous use of a borate buffer solution obscured certain synergistic reactions between O3 and Fe(VI), causing a reduction of activity by â¼40 % when oxidizing the electron-deficient pollutant atrazine. Consequently, we reassessed the activity and mechanisms using a buffer-salt-free O3/Fe(VI) system. Our findings showed that the hydroxyl radical (·OH) served as the predominant active species, responsible for an impressive 95.9 % of the oxidation activity against electron-deficient pollutants. Additional experiments demonstrated that the rapid production of neglected and really important superoxide radicals (·O2-) could facilitate the decomposition of O3 to generate ·OH and accelerate the reduction of Fe(VI) to Fe(V), reactivating O3 to produce ·OH anew. Intriguingly, as the reaction progressed, the initially depleted Fe(VI) was partially regenerated, stabilizing at over 50 %, highlighting the significant potential of this combined system. Moreover, this combined system could achieve a high mineralization efficiency of 80.4 % in treating actual coking wastewater, complemented by extensive toxicity assessments using Escherichia coli, wheat seeds, and zebrafish embryos, showcasing its robust application potential. This study revisits and amends previous research on the O3/Fe(VI) system, providing new insights into its activity and synergistic mechanisms. Such a combined technology has potential for the treatment of difficult-to-degrade industrial wastewater.
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Hierro , Oxidación-Reducción , Ozono , Contaminantes Químicos del Agua , Ozono/química , Hierro/química , Contaminantes Químicos del Agua/química , Contaminantes Químicos del Agua/toxicidad , Animales , Radical Hidroxilo/química , Atrazina/química , Atrazina/toxicidad , Electrones , Pez CebraRESUMEN
Endocrine disrupting chemicals or carcinogens have been known for decades for their endocrine signal disruption. Endocrine disrupting chemicals are a serious concern and they have been included in the top priority toxicants and persistent organic pollutants. Therefore, researchers have been working for a long time to understand their mechanisms of interaction in different human organs. Several reports are available about the carcinogen potential of these chemicals. The presented review is an endeavor to understand the hazard identification associated with endocrine disrupting carcinogens in relation to the human body. The paper discusses the major endocrine disrupting carcinogens and their potency for carcinogenesis. It discusses human exposure, route of entry, carcinogenicity and mechanisms. In addition, the paper discusses the research gaps and bottlenecks associated with the research. Moreover, it discusses the limitations associated with the analytical techniques for detection of endocrine disrupting carcinogens.
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Carcinógenos , Disruptores Endocrinos , Neoplasias , Disruptores Endocrinos/toxicidad , Disruptores Endocrinos/análisis , Humanos , Neoplasias/inducido químicamente , Carcinógenos/toxicidad , Carcinógenos/análisis , Animales , Exposición a Riesgos Ambientales/efectos adversos , Exposición a Riesgos Ambientales/análisisRESUMEN
Nanoplastics (NPs) represent a growing concern for global environmental health, particularly in marine ecosystems where they predominantly accumulate. The impact of NPs on marine benthic organisms, such as bivalves, raises critical questions regarding ecological integrity and food safety. Traditional methods for assessing NP toxicity are often limited by their time-intensive nature and ethical considerations. Herein, we explore the toxicological effects of NPs on the marine bivalve Ruditapes philippinarum, employing a combination of in vitro cellular assays and advanced modeling techniques. Results indicate a range of adverse effects at the organismal level, including growth inhibition (69.5-108%), oxidative stress, lipid peroxidation, and DNA damage in bivalves, following exposure to NPs at concentrations in the range of 1.6 × 109-1.6 × 1011 particles/mL (p/mL). Interestingly, the growth inhibition predicted by models (54.7-104%), based on in vitro cellular proliferation assays, shows strong agreement with the in vivo outcomes of NP exposure. Furthermore, we establish a clear correlation between cytotoxicity observed in vitro and the toxicological responses at the organismal level. Taken together, this work suggests that the integration of computational modeling with in vitro toxicity assays can predict the detrimental effects of NPs on bivalves, offering insightful references for assessing the environmental risk assessment of NPs in marine benthic ecosystems.
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Bivalvos , Animales , Bivalvos/efectos de los fármacos , Estrés Oxidativo/efectos de los fármacos , Daño del ADN/efectos de los fármacos , Proliferación Celular/efectos de los fármacos , Nanopartículas/química , Nanopartículas/toxicidad , Peroxidación de Lípido/efectos de los fármacos , Microplásticos/toxicidadRESUMEN
Photocatalysis is a prominent alternative wastewater treatment technique that has the potential to completely degrade pesticides as well as other persistent organic pollutants, leading to detoxification of wastewater and thus paving the way for its efficient reuse. In addition to the more conventional photocatalysts (e.g., TiO2, ZnO, etc.) that utilize only UV light for activation, the interest of the scientific community has recently focused on the development and application of visible light-activated photocatalysts like g-C3N4. However, some disadvantages of g-C3N4, such as the high recombination rate of photogenerated charges, limit its utility. In this light, the present study focuses on the synthesis of WO3 fibers/g-C3N4 Z-scheme heterojunctions to improve the efficiency of g-C3N4 towards the photocatalytic removal of the widely used insecticide clothianidin. The effect of two different g-C3N4 precursors (urea and thiourea) and of WO3 fiber content on the properties of the synthesized composite materials was also investigated. All aforementioned materials were characterized by a number of techniques (XRD, SEM-EDS, ATR-FTIR, Raman spectroscopy, DRS, etc.). According to the results, mixing 6.5% W/W WO3 fibers with either urea or thiourea derived g-C3N4 significantly increased the photocatalytic activity of the resulting composites compared to the precursor materials. In order to further elucidate the effect of the most efficient composite photocatalyst in the degradation of clothianidin, the generated transformation products were tentatively identified through UHPLC tandem high-resolution mass spectroscopy. Finally, the detoxification effect of the most efficient process was also assessed by combining the results of an in-vitro methodology and the predictions of two in-silico tools.
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The misuse of antitussives preparations is a continuing problem in the world, and imply that they might have potential new psychoactive substances (NPS) activity. However, few study focus on their ecological toxicity towards fish. In the present study, the machine learning (ML) methods gcForest and random forest (RF) were employed to predict NPS activity in 30 antitussives. The potential toxic target, mode of action (MOA), acute toxicity and chronic toxicity to fish were further investigated. The results showed that both gcForest and RF achieved optimal performance when utilizing combined features of molecular fingerprint (MF) and molecular descriptor (MD), with area under the curve (AUC) = 0.99, accuracy >0.94 and f1 score > 0.94, and were applied to screen the NPS activity in antitussives. A total of 15 antitussives exhibited potential NPS activity, including frequently-used substances like codeine and dextromethorphan. The binding affinity of these antitussives with zebrafish dopamine transporter (zDAT) was high, and even surpassing that of some traditional narcotics and NPS. Some antitussives formed hydrogen bonds or salt bridges with aspartate (Asp) 95, tyrosine (Tyr) 171 of zDAT. For the ecotoxicity, the MOA of these 15 antitussives in fish was predicted as narcosis. The prenoxdiazin, pholcodine, codeine, dextromethorphan and dextrorphan exhibited very toxic/toxic to fish. It was necessary to pay close attention to the ecotoxicity of these antitussives. In this study, the integration of ML, molecular docking and ECOSAR approaches are powerful tools for understanding the toxicity profiles and ecological hazards posed by new pollutants.
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Psicotrópicos , Contaminantes Químicos del Agua , Animales , Contaminantes Químicos del Agua/toxicidad , Psicotrópicos/toxicidad , Pez Cebra , Peces , Aprendizaje AutomáticoRESUMEN
Punica granatum, popularly known as pomegranate, is a fruit tree with wide worldwide distribution, containing numerous phytochemicals of great medicinal value. The aim of the present study was to determine the phytochemical profile and antioxidant potential of a protein fraction (PF) derived from P. granatum sarcotesta which is rich in lectin. In addition, the acute oral toxicity, genotoxicity and antigenotoxicity of this protein fraction (PF) from P. granatum sarcotesta was measured. The phytochemical profile of PF was determined using HPLC. The in vitro antioxidant effect was assessed using the methods of total antioxidant capacity (TAC) and DPPH and ABTS+ radical scavenging. Acute oral toxicity was determined in female Swiss mice administered a single dose of 2000 mg/kg. This PF was examined for genotoxicity and antigenotoxicity at doses of 500, 1000 and 2000 mg/kg, utilizing mouse peripheral blood cells. Phytochemical characterization detected a high content of ellagic acid and antioxidant capacity similar to that of ascorbic acid (positive control). PF was not toxic (LD50 >2000 mg/kg) and did not exert a genotoxic effect in mice. PF protected the DNA of peripheral blood cells against damage induced by cyclophosphamide. In conclusion, this PF fraction exhibited significant antioxidant activity without initiating toxic or genotoxic responses in mice.
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Antioxidantes , Extractos Vegetales , Granada (Fruta) , Animales , Ratones , Antioxidantes/farmacología , Femenino , Extractos Vegetales/toxicidad , Extractos Vegetales/química , Extractos Vegetales/farmacología , Granada (Fruta)/química , Lectinas/toxicidad , Pruebas de Mutagenicidad , Daño del ADN/efectos de los fármacos , Pruebas de Toxicidad AgudaRESUMEN
Microplastics and nanoplastics (MNPs) have received increasing attention due to their high detection rates in human matrices and adverse health implications. However, the toxicity of MNPs on embryo/fetal development following maternal exposure remains largely unexplored. Zebrafish, sharing genetic similarities with human, boast a shorter life cycle, rapid embryonic development, and the availability of many transgenic strains, is a suitable model for environmental toxicology studies. This review comprehensively explores the existing research on the impacts of MNPs on zebrafish embryo development. MNPs exposure induces a wide array of toxic effects, encompassing neurodevelopmental toxicity, immunotoxicity, gastrointestinal effects, microbiota dysbiosis, cardiac dysfunctions, vascular toxicity, and metabolic imbalances. Moreover, MNPs disrupt the balance between reactive oxygen species (ROS) production and antioxidant capacity, culminating in oxidative damage and apoptosis. This study also offers insight into the current omics- and multi-omics based approaches in MNPs research, which greatly expedite the discovery of biochemical or metabolic pathways, and molecular mechanisms underlying MNPs exposure. Additionally, this review proposes a preliminary adverse outcome pathway framework to predict developmental toxicity caused by MNPs. It provides a comprehensive overview of pathways, facilitating a clearer understanding of the exposure and toxicity of MNPs, from molecular effects to adverse outcomes. The compiled data in this review provide a better understanding for MNPs effects on early life development, with the goal of increasing awareness about the risks posed to pregnant women by MNPs exposure and its potential impact on the health of their future generations.
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Embrión no Mamífero , Desarrollo Embrionario , Microplásticos , Contaminantes Químicos del Agua , Pez Cebra , Animales , Microplásticos/toxicidad , Embrión no Mamífero/efectos de los fármacos , Contaminantes Químicos del Agua/toxicidad , Desarrollo Embrionario/efectos de los fármacos , Nanopartículas/toxicidadRESUMEN
We have developed a quantitative safety prediction model for subchronic repeated doses of diverse organic chemicals on rats using the novel quantitative read-across structure-activity relationship (q-RASAR) approach, which uses similarity-based descriptors for predictive model generation. The experimental -Log (NOAEL) values have been used here as a potential indicator of oral subchronic safety on rats as it determines the maximum dose level for which no observed adverse effects of chemicals are found. A total of 186 data points of diverse organic chemicals have been used for the model generation using structural and physicochemical (0D-2D) descriptors. The read-across-derived similarity, error, and concordance measures (RASAR descriptors) have been extracted from the preliminary 0D-2D descriptors. Then, the combined pool of RASAR and the identified 0D-2D descriptors of the training set were employed to develop the final models by using the partial least squares (PLS) algorithm. The developed PLS model was rigorously validated by various internal and external validation metrics as suggested by the Organization for Economic Co-operation and Development (OECD). The final q-RASAR model is proven to be statistically sound, robust and externally predictive (R2 = 0.85, Q2LOO = 0.82 and Q2F1 = 0.94), superseding the internal as well as external predictivity of the corresponding quantitative structure-activity relationship (QSAR) model as well as previously reported subchronic repeated dose toxicity model found in the literature. In a nutshell, the q-RASAR is an effective approach that has the potential to be used as a good alternative way to improve external predictivity, interpretability, and transferability for subchronic oral safety prediction as well as ecotoxicity risk identification.
Asunto(s)
Nivel sin Efectos Adversos Observados , Compuestos Orgánicos , Relación Estructura-Actividad Cuantitativa , Animales , Ratas , Compuestos Orgánicos/toxicidad , Compuestos Orgánicos/química , Administración Oral , Pruebas de Toxicidad Subcrónica/métodos , Masculino , Relación Dosis-Respuesta a Droga , Medición de Riesgo , FemeninoRESUMEN
Quinoline is high toxicity and difficult biodegradation in oil washing wastewater. Therefore, efficient removal of quinoline contaminant from water bodies poses a major challenge. Hence, Co quantum dot loaded N-doped porous carbon (CoNC) nanosheets grown in situ on carbon cloth were fabricated as cathode for the degradation of quinoline in electro-Fenton system. Under optimal conditions (c(Fe2+) = 0.5 mM, U = -0.3 V, pH = 3), quinoline was completely degraded within 15 min with superior apparent rate constant of 0.385 min-1, which was 19.6 times higher than that of the ZIF-L precursor, due to the abundance of Co QDs active sites and hydrophilicity and electrical conductivity of N-doped porous carbon. In addition, three reaction pathways for quinoline were deduced by combining Density Functional Theory (DFT) calculation and Liquid Chromatography-Mass Spectrometry (LC-MS). More importantly, in situ FTIR and free energy calculations were analyzed to reveal that pathway â as spontaneous reaction was the main reaction pathway. Finally, the toxicity of the intermediates was assessed with ECOSAR software and E. coli experiments, and the overall toxicity decreased during the degradation reactions. This work provides novel perspectives on environmental protection by designing in-situ grown cathodes through self-assembly method, thereby effectively purifying pollutants from wastewater.