ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY
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2022
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IF 5.785
Dong Li,Wen Cheng,Jiehui Ren,Lu Qin,Xing Zheng,Tian Wan,Min Wang
It is important to study the stress effects and mechanisms of haloacetamide (HAcAm) disinfection byproducts to reveal their health hazards. In this context, toxicological g was applied to evaluate the effects of four HAcAms, revealing the status of gene expression on Escherichia coli in different stress response types (oxidative, protein, membrane, general, DNA). This study revealed that the main toxic action modes of these HAcAms were general and membrane stresses by high-resolution, real-time gene expression profiling combined with clustering analysis. The results of time-gene evaluation showed that the presence of chloroacetamide (CAcAm) and bromoacetamide (BAcAm) generated more reactive oxygen species , thus activating oxidative stress . Trichloroacetamide (tCAcAm) induced altered expression of glutathione marker genes and membrane stress-related genes, and iodoacetamide (IAcAm) caused severe DNA damage by damaging DNA strands and individual nucleotides mainly through damage to nucleic acids and bases. Furthermore, quantitative structure-activity relationship (QSAR) modelling results indicated that the biological activities of HAcAms were related to their quantum chemical and topological properties.
研究领域:
毒理学
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分子生物学
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环境科学
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基因组学
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DOI
PubMed
高影响因子
ENVIRONMENTAL SCIENCE & TECHNOLOGY
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2024
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IF 10.8
Shaoyang Hu,Xiangxiang Li,Guangzhao Li,Zhigang Li,Falin He,Guang Tian,Xingchen Zhao,Rutao Liu
Recently, seven dihalohydroxybenzonitriles (diHHBNs) have been determined as concerning nitrogenous aromatic disinfection byproducts (DBPs) in drinking water. Herein, eight new monohalohydroxybenzonitriles (monoHHBNs), including 3-chloro-2-hydroxybenzonitrile, 5-chloro-2-hydroxybenzonitrile, 3-chloro-4-hydroxybenzonitrile, 3-bromo-2-hydroxybenzonitrile, 5-bromo-2-hydroxybenzonitrile, 3-bromo-4-hydroxybenzonitrile, 5-iodo-2-hydroxybenzonitrile, and 3-iodo-4-hydroxybenzonitrile, were detected and identified in drinking water for the first time. Thereafter, the relative concentration–cytotoxicity contribution of each HHBN was calculated based on the acquired occurrence level and cytotoxicity data in this study, the genome-scale cytotoxicity mechanism was explored, and a quantitative structure–activity relationship (QSAR) model was developed. Results indicated that new monoHHBNs were present in drinking water at concentrations of 0.04–1.83 ng/L and exhibited higher cytotoxicity than some other monohalogenated aromatic DBPs. Notably, monoHHBNs showed concentration–cytotoxicity contribution comparable to diHHBNs, which have been previously identified as potential toxicity drivers in drinking water. Transcriptomic analysis revealed immunotoxicity and genotoxicity as dominant cytotoxicity mechanisms for HHBNs in Chinese hamster ovary (CHO-K1) cells, with potential carcinogenic effects. The QSAR model suggested oxidative stress and cellular uptake efficiency as important factors for their cytotoxicity, highlighting the importance of potential iodinated HHBNs in drinking water, such as 3,5-diiodo-2-hydroxybenzonitrile, for future studies. These findings are meaningful for better understanding the health risk and toxicological significance of HHBNs in drinking water.
研究领域:
环境化学
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毒理学
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基因组学
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水处理
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DOI
PubMed
高影响因子
ENVIRONMENTAL SCIENCE & TECHNOLOGY
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2021
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IF 9.028
Yun Wu,Wenzhe Wei,Jiayi Luo,Yang Pan,Mengting Yang,Ming Hua,Wenhai Chu,Chendong Shuang,Aimin Li
In recent years, dozens of halogenated disinfection byproducts (DBPs) with cyclic structures were identified and detected in drinking water globally. Previous in vivo toxicity studies have shown that a few new cyclic DBPs possessed higher developmental toxicity and growth inhibition rate than common aliphatic DBPs; however, in vitro toxicity studies have proved that the latter exhibited higher cytotoxicity and genotoxicity than the former. Thus, to provide a more comprehensive toxicity comparison of DBPs from different endpoints, 11 groups of cyclic DBPs and nine groups of aliphatic DBPs were evaluated for their comparative in vitro and in vivo toxicity using human hepatoma cells (Hep G2) and zebrafish embryos. Notably, results showed that the in vitro Hep G2 cytotoxicity index of the aliphatic DBPs was nearly eight times higher than that of the cyclic DBPs, whereas the in vivo zebrafish embryo developmental/acute toxicity indexes of the cyclic DBPs were roughly 48–50 times higher than those of the aliphatic DBPs, indicating that the toxicity rank order differed when different endpoints were applied. For a broader comparison, a Pearson correlation analysis of DBP toxicity data from nine different endpoints was conducted. It was found that the observed Hep G2 cytotoxicity and zebrafish embryo developmental/acute toxicity in this study were highly correlated with the previously reported in vitro CHO cytotoxicity and in vivo toxicity in aquatic organisms (P < 0.01), respectively. However, the observed in vitro toxicity had no correlation with the in vivo toxicity (P > 0.05), suggesting that the toxicity rank orders obtained from in vitro and in vivo bioassays had large discrepancies. According to the observed toxicity data in this study and the candidate descriptors, two quantitative structure–activity relationship (QSAR) models were established, which help to further interpret the toxicity mechanisms of DBPs from different endpoints.
研究领域:
环境科学
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毒理学
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化学工程
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DOI
PubMed
高影响因子
CHEMICO-BIOLOGICAL INTERACTIONS
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2026
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IF 5.2
Xiya Ren,Zhuoqi Chen,Chengshuang Pan,Yingfen Ying,Yang Zhu,Ren-shan Ge,Yi Liu
Salicylates (SEs) are a diverse group of compounds with wide-ranging applications and potential endocrine-disrupting properties. This study investigated how structural features of SEs govern their inhibition of human 3β-hydroxysteroid dehydrogenase 2 (h3β-HSD2) in KGN cells and rat testicular 3β-HSD1 (r3β-HSD1), assessing progesterone secretion. SE hydrophobicity and steric bulk strongly correlated with inhibitory potency [IC 50 range: ethylhexyl SE (20.93 μM) to aspirin (103.43 μM) for h3β-HSD2 or ethylhexyl SE (56.50 μM) to phenyl SE (143.01 μM) for r3β-HSD1] with mixed/noncompetitive inhibition. Notably, ethylhexyl, homomenthyl, and benzyl SEs significantly suppressed progesterone secretion in KGN cells at concentrations as low as 1 μM. Docking analysis suggested SE binding near NAD + /steroid sites. Bivariate correlation linked higher pIC 50 to higher hydrophobicity (LogP, apolar desolvation energy), 3D complexity (Fsp 3 , molecular volume), and steric feature (Sterimol L). 3D-QSAR identified key interaction regions (hydrophobic regions), with ethylhexyl SE engaging most regions, unlike aspirin. This study first combined experimental and in silico analysis of SE-3β-HSD interactions.
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PubMed
高影响因子
BIOORGANIC CHEMISTRY
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2026
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IF 5.1
Nianci Chen,He Zhu,Chuhang Chi,Yilin Xu,Yunbing Tang,Yingfen Ying,Ren-shan Ge
Benzalkonium chloride (BAC) disinfectants are widely used, but their potential to disrupt reproductive endocrine systems remains known. Human placental 3β-hydroxysteroid dehydrogenase 1 (h3β-HSD1) plays a key role in progesterone biosynthesis and is the potential target. This study investigates the inhibitory effects of 9 BACs on h3β-HSD1 and rat placental (r3β-HSD4) homolog. Kinetic analyses revealed h3β-HSD1 exhibited a Michaelis constant Km of 0.261 μM, while r3β-HSD4 showed similar Km (0.254 μM). Screening identified C12-C18 BACs as potent inhibitors (IC 50 : 1.15–20.43 μM for h3β-HSD1; 1.90–20.75 μM for r3β-HSD4), with mixed/noncompetitive inhibition confirmed by Lineweaver-Burk plots. A BAC mixture demonstrated antagonistic effects. Functional cell assays in JAr cells showed that C12-C18 suppressed progesterone biosynthesis, with potency influenced by membrane permeability and inhibitory strength. Structure-activity relationship (SAR) and 3D-QSAR models highlighted hydrophobicity, alkyl chain length as well as steric features as key determinants, validated by pharmacophore mapping. Molecular docking revealed conserved NAD + -binding interactions, with C18 exhibiting the highest affinity via hydrogen bonds and hydrophobic contacts as well as van der Waals. Molecular dynamics simulations confirmed stable enzyme-ligand complexes. Pharmacokinetics prediction profiling indicated variable solubility (C12 > C14 > C16 = C18). These findings elucidate BAC-mediated endocrine-disrupting mechanisms and support structure-based optimization of inhibitors.
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高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
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2022
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IF 9.136
Lijun Niu,Lili An,Kaiting Zhang,Qian Chen,Xin Yu,Menglu Zhang,Mingbao Feng
The increased release of various emerging organic contaminants into natural waters has posed great threats to ecological safety and public health. The ensuing global water contamination has necessitated the development of highly efficient treatment strategies for water purification . Herein, we presented for the first time that the combined utilization of permanganate (Mn(VII)) and periodate (PI) could synergistically and rapidly accomplish complete destruction of different organic micropollutants (e.g., bisphenol F, methotrexate, and tetracycline) within 2–5 min. Comparatively, the single treatment only eliminated very small amounts of micropollutants. Mechanistic investigations were performed using the trapper-based electron spin resonance , scavenging and probe experiments, UV–vis spectra analysis, determination of iodine species, and multiple validation tests. These data collectively suggested that the highly reactive Mn(V)/Mn(VI) intermediates played the leading role in accelerating contaminant abatement within the Mn(VII)/PI oxidation system. Reactive oxygen/or iodine species ( 1 O 2 , OH, O 2 - , IO 3 , and IO 4 ) and low valence Mn species (Mn(II), Mn(III), and in-situ formed MnO 2 colloids) did not participate in decontamination in this process. Subsequently, the oxidized products of three micropollutants were determined, and the transformation pathways were clarified. Ring-opening, C-C bond cleavage, demethylation, carbonylation , and hydroxylation reactions mainly occurred in the degradation process. Notably, the combined system did not yield any toxic iodinated end products. Finally, the environmental risks of the degradation products were also evaluated based on in silico QSAR-based prediction tools. Overall, this study provides a novel, highly efficient, and green treatment technology, i.e., Mn(VII)/PI system, which could be employed for rapid and sustainable water decontamination.
研究领域:
环境科学
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水处理
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化学工程
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污染控制
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高影响因子
CHEMICAL ENGINEERING JOURNAL
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2020
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IF 10.652
Xi Tao,Poyueh Pan,Taobo Huang,Long Chen,Haodong Ji,Juanjuan Qi,Fengbin Sun,Wen Liu
Sulfachloropyridazine (SCP) was commonly used as a broad-spectrum sulfonamide antibiotic and hard to be removed through traditional sewage treatment process. In this study, we developed a simple and controllable strategy to realize in-situ construction of Co(OH) 2 nanoparticles decorated urchin-like WO 3 (Co(OH) 2 /WO 3 ), which could efficiently remove SCP through peroxymonosulfate (PMS) activation. Some tiny nanoparticles of Co(OH) 2 decorated on the spines/nanorods or surfaces of urchin-like WO 3 by transmission electron microscopy (TEM) analysis. The obtained 10 wt% Co(OH) 2 /WO 3 realized completely removal of SCP (degradation efficiency 100%) with a high reaction rate constant ( k 1 ) of 0.88 min −1 within 3 min at optimal pH 7. That was because the urchin-like WO 3 with numerous adsorption functional groups on its surface ( e.g. , W = O and –OH bonds) could adsorb the Co 2+ easily to form CoOH + , which was perceived the rate-limiting step for PMS activation and generating radicals. Radical quenching experiments indicated that SO 4 •− played a more significant role than HO • radicals. Density functional theory (DFT) calculation revealed that the atoms of SCP with high Fukui index ( f − ) were active sites, which preferred to be attacked by the electrophilic SO 4 •− and HO • radicals. The toxicity of the intermediates by SCP degradation was evaluated by quantitative structure–activity relationship (QSAR) prediction through Toxicity Estimation Software Tool (T.E.S.T.). The possible degradation pathway and catalytic mechanism for SCP removal were proposed. Considering the good catalytic properties of Co(OH) 2 /WO 3 -PMS, the material will show great application potential in the removal of emerging contaminants in water.
研究领域:
环境科学
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材料科学
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化学
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高影响因子
CHEMICAL ENGINEERING JOURNAL
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2022
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IF 16.744
Yunxiong Zeng,Xingyu Zhan,Bo Hong,Yingchun Xia,Yangbin Ding,Tao Cai,Kai Yin,Xingqin Wang,Liming Yang,Shenglian Luo
Recently, antibiotic pollution has aroused great concern due to its toxicity to living organisms and the risk of drug-resistance gene generation in the ecosystem. Carbon nitride (CN) photodegradation towards antibiotics is a promising technology for water purification. However, CN possesses a low activity due to the fast recombination of electron-hole pairs and slow reaction kinetics. Herein, we report the fabrication of nitrogen-vacancy and oxygen-substitution modified carbon nitride ((Nv, Os)–CN) with a rearranged surface via a low-temperature thermal oxidation strategy. The (Nv, Os)–CN can degrade tetracycline (TC), ciprofloxacin (CIP) and sulfadiazine (SZO) than CN under visible light irradiation efficiently. The first-order kinetic constant of (Nv, Os)–CN for TC, CIP and SZO was 2.1, 2.24 and 1.38 folds higher than those of CN, respectively. This high performance benefits from the rearranged surface atoms by forming an active surface with rich Nv and Os, thus promoting interfacial charge transfer and building robust water-(Nv, Os)–CN interface. In addition, the possible photodegraded pathways, resulting intermediates and risks of TC photodegradation were analyzed by the LC-MS and QSAR methods. Our proposed low-temperature thermal oxidation strategy to achieve surface atom rearrangement endows CN with an enhanced photoactivity toward antibiotics degradation.
研究领域:
环境科学
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材料科学
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化学
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产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）