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Microencapsulation of the Biocide Benzisothiazolinone (BIT) by Inclusion in Methyl-β-cyclodextrin and Screening of Its Antibacterial and Ecotoxicity Properties. 将杀菌剂苯并异噻唑啉酮 (BIT) 包入甲基-β-环糊精中进行微胶囊化并筛选其抗菌和生态毒性特性。
IF 3.9 3区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-09-16 DOI: 10.3390/toxics12090674
Vânia F M Silva, Aurora Silva, Ermelinda M P J Garrido, Fernanda Borges, Alexandra Gaspar, Jorge M P J Garrido

The excessive use of biocides has considerable environmental and economic impacts; this is why new technologies have been sought to decrease the concentration levels applied in an effort to reduce the use of these substances. Microencapsulation using cyclodextrins has been widely used in the food and pharmaceutical industries as a way of reducing the concentrations of the active substance necessary to achieve a biological effect and/or eliminate its irritating or toxicological effects. In this study, the inclusion complexation behavior and binding ability of benzothiazolinone (BIT) with different β-cyclodextrins (β-CD, HP-β-CD, and Me-β-CD) was investigated. The intermolecular interactions were examined through UV and FTIR spectroscopy, DSC, 1D 1H NMR, and 2D ROESY. The highest stability constant was observed for the BIT/Me-β-CD inclusion complex (299.5 ± 2.9 M-1). Antibacterial activity was investigated against Staphylococcus aureus and Escherichia coli, and the results revealed that the BIT/Me-β-CD inclusion complex displays a higher antibacterial activity than BIT. The acute toxicity of the biocide and inclusion complex was also examined using the photobacterium Aliivibrio fischeri. Although BIT exhibited higher toxicity than the inclusion complex, further investigation is needed due to the quorum quenching effect of β-CDs. The data found suggest that BIT microencapsulation can increase its aqueous solubility and can be used as an effective tool to improve its chemical, biological, and ecotoxicological properties.

杀菌剂的过度使用会对环境和经济造成相当大的影响;因此,人们一直在寻求降低使用浓度的新技术,以减少这些物质的使用。使用环糊精的微胶囊技术已广泛应用于食品和制药行业,作为降低活性物质浓度以达到生物效应和/或消除其刺激性或毒性效应的一种方法。本研究考察了苯并噻唑啉酮(BIT)与不同β-环糊精(β-CD、HP-β-CD 和 Me-β-CD)的包合络合行为和结合能力。通过紫外光谱、傅立叶变换红外光谱、DSC、一维 1H NMR 和二维 ROESY 对分子间相互作用进行了研究。观察到 BIT/Me-β-CD 包合物的稳定常数最高(299.5 ± 2.9 M-1)。研究了 BIT/Me-β-CD 包合物对金黄色葡萄球菌和大肠杆菌的抗菌活性,结果表明 BIT/Me-β-CD 包合物的抗菌活性高于 BIT。此外,还使用光细菌弗氏阿里维氏菌检测了杀菌剂和包合物的急性毒性。虽然 BIT 的毒性高于包合复合物,但由于 β-CD 的法定量淬灭效应,还需要进一步研究。所发现的数据表明,BIT 微胶囊化可增加其水溶性,可作为一种有效工具来改善其化学、生物和生态毒理学特性。
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引用次数: 0
Source Apportionment and Human Health Risks of Potentially Toxic Elements in the Surface Water of Coal Mining Areas. 采煤区地表水中潜在有毒元素的来源分配和人类健康风险。
IF 3.9 3区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-09-15 DOI: 10.3390/toxics12090673
Yuting Yan, Yunhui Zhang, Zhan Xie, Xiangchuan Wu, Chunlin Tu, Qingsong Chen, Lanchu Tao

Contamination with potentially toxic elements (PTEs) frequently occurs in surface water in coal mining areas. This study analyzed 34 surface water samples collected from the Yunnan-Guizhou Plateau for their hydrochemical characteristics, spatial distribution, source apportionment, and human health risks. Our statistical analysis showed that the average concentrations of PTEs in the surface water ranked as follows: Fe > Al > Zn > Mn > Ba > B> Ni > Li > Cd > Mo > Cu > Co > Hg > Se > As > Pb > Sb. The spatial analysis revealed that samples with high concentrations of Fe, Al, and Mn were predominantly distributed in the main stream, Xichong River, and Yangchang River. Positive matrix factorization (PMF) identified four sources of PTEs in the surface water. Hg, As, and Se originated from wastewater discharged by coal preparation plants and coal mines. Mo, Li, and B originated from the dissolution of clay minerals in coal seams. Elevated concentrations of Cu, Fe, Al, Mn, Co, and Ni were attributed to the dissolution of kaolinite, illite, chalcopyrite, pyrite, and minerals associated with Co and Ni in coal seams. Cd, Zn, and Pb were derived from coal melting and traffic release. The deterministic health risks assessment showed that 94.12% of the surface water samples presented non-carcinogenic risks below the health limit of 1. Meanwhile, 73.56% of the surface water samples with elevated As posed level III carcinogenic risk to the local populations. Special attention to drinking water safety for children is warranted due to their lower metabolic capacity for detoxifying PTEs. This study provides insight for PTE management in sustainable water environments.

煤矿开采区的地表水经常受到潜在有毒元素 (PTE) 的污染。本研究分析了从云贵高原采集的 34 个地表水样本的水化学特征、空间分布、来源分配和对人体健康的风险。统计分析显示,地表水中 PTEs 的平均浓度依次为Fe > Al > Zn > Mn > Ba > B> Ni > Li > Cd > Mo > Cu > Co > Hg > Se > As > Pb > Sb。空间分析表明,铁、铝和锰含量较高的样品主要分布在干流、西冲河和羊昌河。正矩阵因式分解(PMF)确定了地表水中 PTEs 的四个来源。汞、砷和硒来自选煤厂和煤矿排放的废水。钼、锂和硼来源于煤层中粘土矿物的溶解。铜、铁、铝、锰、钴和镍浓度升高的原因是煤层中的高岭石、伊利石、黄铜矿、黄铁矿以及与钴和镍有关的矿物溶解所致。镉、锌和铅则来自煤炭熔化和交通排放。确定性健康风险评估显示,94.12% 的地表水样本的非致癌风险低于 1 级健康限值。由于儿童对 PTE 的解毒代谢能力较低,因此应特别关注儿童的饮用水安全。这项研究为可持续水环境中的 PTE 管理提供了启示。
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引用次数: 0
In Vitro Hepatic Clearance Evaluations of Per- and Polyfluoroalkyl Substances (PFAS) across Multiple Structural Categories. 多种结构类别的全氟和多氟烷基物质 (PFAS) 体外肝清除率评估。
IF 3.9 3区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-09-14 DOI: 10.3390/toxics12090672
David M Crizer, Julie R Rice, Marci G Smeltz, Katelyn S Lavrich, Krishna Ravindra, John F Wambaugh, Michael DeVito, Barbara A Wetmore

Toxicokinetic (TK) assays and in vitro-in vivo extrapolation (IVIVE) models are New Approach Methods (NAMs) used to translate in vitro points of departure to exposure estimates required to reach equivalent blood concentrations. Per- and polyfluoroalkyl substances (PFAS) are a large chemical class with wide-ranging industrial applications for which only limited toxicity data are available for human health evaluation. To address the lack of TK data, a pooled primary human hepatocyte suspension model was used with targeted liquid chromatography-mass spectrometry to investigate substrate depletion for 54 PFAS. A median value of 4.52 μL/(min x million cells) was observed across those that showed significant clearance, with 35 displaying no substrate depletion. Bayesian modeling propagated uncertainty around clearance values for use in IVIVE models. Structural evaluations showed the fluorotelomer carboxylic acids were the only PFAS carboxylates showing appreciable clearance, and per- and polyfluorosulfonamides were more readily metabolized than other PFAS sulfonates. Biotransformation product prediction, using the chemical transformation simulator, suggested hydrolysis of PFAS sulfonamides to more stable sulfonic acids, which is an important consideration for exposure modeling. This effort greatly expands the PFAS in vitro toxicokinetic dataset, enabling refined TK modeling, in silico tool development, and NAM-based human health evaluations across this important set of emerging contaminants.

毒物动力学(TK)测定和体外-体内外推法(IVIVE)模型是一种新方法(NAM),用于将体外出发点转化为达到等效血药浓度所需的暴露估计值。全氟烷基和多氟烷基物质 (PFAS) 是一大类化学物质,具有广泛的工业用途,但用于人体健康评估的毒性数据却十分有限。为了解决缺乏 TK 数据的问题,研究人员利用汇集的原代人类肝细胞悬浮液模型和靶向液相色谱-质谱联用技术,对 54 种 PFAS 的底物耗竭进行了研究。结果表明,有显著清除率的全氟辛烷磺酸的中位值为 4.52 μL/(分钟 x 百万细胞),其中 35 种全氟辛烷磺酸没有底物消耗。贝叶斯建模传播了用于 IVIVE 模型的清除值的不确定性。结构评估显示,氟代羧酸是唯一显示出明显清除率的全氟辛烷磺酸羧酸盐,全氟和多氟磺酰胺比其他全氟辛烷磺酸磺酸盐更容易代谢。利用化学转化模拟器进行的生物转化产物预测表明,全氟辛烷磺酸磺酰胺会水解为更稳定的磺酸,这是建立暴露模型的一个重要考虑因素。这项工作极大地扩展了全氟辛烷磺酸体外毒物动力学数据集,从而能够对这组重要的新兴污染物进行精细的 TK 建模、硅学工具开发和基于 NAM 的人类健康评估。
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引用次数: 0
Evaluation of Spontaneous Overtime Methemoglobin Formation in Post-Mortem Blood Samples from Real Cases in Critical Storage Conditions. 评估在临界储存条件下真实病例死后血液样本中自发超时高铁血红蛋白的形成。
IF 3.9 3区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-09-14 DOI: 10.3390/toxics12090670
Sara Gariglio, Maria Chiara David, Alessandro Mattia, Francesca Consalvo, Matteo Scopetti, Martina Padovano, Stefano D'Errico, Donato Morena, Paola Frati, Alessandro Santurro, Vittorio Fineschi

Nitrite/nitrate poisoning is an emerging problem, with an ongoing escalation of reported self-administration with suicidal intent in several countries. Nitrites toxicity mainly consists of their interaction with hemoglobin (Hb), causing its oxidization to methemoglobin (MetHb). In order to give support to the correct procedures for the analysis of these cases, this study aims to evaluate spontaneous sample degradation and consequent MetHb formation in the typical storage conditions of a forensic toxicology laboratory. Two different types of samples have been used in this study: the first stage of our study consisted of a retrospective analysis of blood samples obtained by judicial autopsies already stored in the toxicology laboratory, collected over four years (2018-2021), while the samples used for the second stage were appositely collected during judicial autopsies. The data obtained by the application of a derivative spectrophotometry method on these samples suggest that there seems not to be a maximum threshold for MetHb formation within which it is possible to state with a sufficient grade of certainty that the concentration of MetHb found is consistent with an ante-mortem formation and is not the result of an artifact due to sample degradation and storage conditions. On the other hand, the results suggest that MetHb formation depends on the time passed between sample collection and analysis, so that a tempestive sample processing, performed as soon as the samples are received in the laboratory, is crucial to obtain the maximum reliability and diagnostic values from the data when MetHb quantitation is necessary.

亚硝酸盐/硝酸盐中毒是一个新出现的问题,据报告,在一些国家,亚硝酸盐/硝酸盐中毒事件不断增加,而且中毒者有自杀倾向。亚硝酸盐的毒性主要是与血红蛋白(Hb)相互作用,使其氧化成高铁血红蛋白(MetHb)。为了支持对这些案例进行分析的正确程序,本研究旨在评估在法医毒理学实验室的典型储存条件下样本的自发降解及由此产生的高铁血红蛋白。本研究使用了两种不同类型的样本:第一阶段的研究包括对毒理学实验室已储存四年(2018-2021 年)的司法尸检获得的血液样本进行回顾性分析,而第二阶段使用的样本是在司法尸检期间临时收集的。对这些样本采用衍生分光光度法获得的数据表明,似乎不存在一个形成 MetHb 的最大阈值,在该阈值范围内,可以足够肯定地指出所发现的 MetHb 浓度符合死前形成的情况,而不是样本降解和储存条件造成的假象。另一方面,研究结果表明,MetHb 的形成取决于样本采集和分析之间的时间间隔,因此,在实验室收到样本后立即对样本进行临时处理,对于在需要进行 MetHb 定量时从数据中获得最大可靠性和诊断价值至关重要。
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引用次数: 0
A Critical Review of the Crucial Role of the Yellow River's Sediment in the Interfacial Migration and Fate of Pollutants and Prospects for the Application of Environmental Sediment Restoration. 黄河泥沙在污染物界面迁移和归宿中的关键作用及环境泥沙修复应用前景评述》。
IF 3.9 3区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-09-14 DOI: 10.3390/toxics12090669
Xiaojuan Sun, Zhenzhen Yu, Qiting Zuo, Quantao Cui, Ziyu Song, Lin Gong, Shoushu Liu, Wei Zhang

Considering the increasing sediment content and increasing sediment flux of the Yellow River over the years, it is of significance to investigate the potential interfacial force mechanism between pollutants and Yellow River sediment. This article has reviewed the current research on the Yellow River sediments' mineral structures while investigating the potential interaction force between sediment and pollutants in the water environment. This article has conducted a comprehensive analysis of the influence of sediment on the migration of pollutants in the water environment. What is more, the authors have provided an outlook on the future applications of sediment in ecological environmental systems. Yellow River sediment mainly included minerals and some clay phases, while its irregular surface provided sites for the interface adsorption of pollutants. The interface force between the sediment and pollutants is mainly attributed to promoting bacterial growth on the surface of sediments, physisorption, and chemisorption forces. The sediments carry and transport pollutants during the long-distance water flow migration process. The sediment should be effectively utilized and better integrated into ecological or environmental restoration systems. This article provides a reference for studying the behavior of Yellow River sediment and the direction of future efficient utilization.

考虑到多年来黄河泥沙含量的不断增加和泥沙通量的不断增大,研究污染物与黄河泥沙之间潜在的界面作用力机制具有重要意义。本文在研究水环境中泥沙与污染物之间潜在作用力的同时,对黄河泥沙矿物结构的研究现状进行了综述。本文全面分析了泥沙对污染物在水环境中迁移的影响。此外,作者还对泥沙在生态环境系统中的未来应用进行了展望。黄河泥沙主要包括矿物和一些粘土相,其不规则的表面为污染物的界面吸附提供了场所。沉积物与污染物之间的界面力主要归因于促进沉积物表面细菌生长、物理吸附力和化学吸附力。在水流长距离迁移过程中,沉积物会携带和迁移污染物。沉积物应得到有效利用,并更好地融入生态或环境修复系统。本文为研究黄河泥沙的行为和未来有效利用的方向提供了参考。
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引用次数: 0
Multiphase Partitioning of Estrogens in a River Impacted by Feedlot Wastewater Discharge. 受饲养场废水排放影响的河流中雌激素的多相分离。
IF 3.9 3区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-09-14 DOI: 10.3390/toxics12090671
Kuo-Hui Yang, Hao-Shen Hung, Wei-Hsiang Huang, Chi-Ying Hsieh, Ting-Chien Chen

Estrogens in river systems can significantly impact aquatic ecosystems. This study aimed to investigate the multiphase partitioning of estrogens in Wulo Creek, Taiwan, which receives animal feedlot wastewater, to understand their distribution and potential environmental implications. Water samples were separated into suspended particulate matter (SPM), colloidal, and soluble phases using centrifugation and cross-flow ultrafiltration. Concentrations of estrone (E1), 17β-estradiol (E2), and estriol (E3) in each phase were analyzed using LC/MS/MS. Partition coefficients were calculated to assess estrogen distribution among phases. Estrogens were predominantly found in the soluble phase (85.8-87.3%). The risk assessment of estrogen equivalent (EEQ) values suggests that estrogen concentration in water poses a higher risk compared to SPM, with a majority of the samples indicating a high risk to aquatic organisms. The colloidal phase contained 12.7-14.2% of estrogens. The log KCOC values (4.72-4.77 L/kg-C) were significantly higher than the log KOC and log KPOC values (2.02-3.40 L/kg-C) for all estrogens. Colloids play a critical role in estrogen distribution in river systems, potentially influencing their fate, transport, and biotoxicity. This finding highlights the importance of considering colloidal interactions in assessing estrogen behavior in aquatic environments.

河流系统中的雌激素会对水生生态系统产生重大影响。本研究旨在调查台湾乌螺溪中雌激素的多相分配情况,以了解雌激素在乌螺溪中的分布及其对环境的潜在影响。研究采用离心法和错流超滤法将水样分离成悬浮颗粒物(SPM)、胶体和可溶相。采用 LC/MS/MS 分析了每一相中雌酮(E1)、17β-雌二醇(E2)和雌三醇(E3)的浓度。通过计算分配系数来评估雌激素在各相之间的分布情况。雌激素主要存在于可溶相中(85.8-87.3%)。雌激素当量(EEQ)值的风险评估表明,与 SPM 相比,水中的雌激素浓度具有更高的风险,大多数样本表明对水生生物具有高风险。胶体相含有 12.7-14.2% 的雌激素。所有雌激素的对数 KCOC 值(4.72-4.77 升/千克-碳)都明显高于对数 KOC 和对数 KPOC 值(2.02-3.40 升/千克-碳)。胶体对雌激素在河流系统中的分布起着至关重要的作用,可能会影响雌激素的归宿、迁移和生物毒性。这一发现强调了在评估雌激素在水生环境中的行为时考虑胶体相互作用的重要性。
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引用次数: 0
Emamectin Poisoning in Thailand: Clinical Characteristics and Outcomes. 泰国的埃玛菌素中毒事件:临床特征和结果。
IF 3.9 3区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-09-13 DOI: 10.3390/toxics12090668
Satariya Trakulsrichai, Perapatn Sittiyuno, Phantakan Tansuwannarat, Achara Tongpoo

Emamectin benzoate (Emamectin) is a broad-spectrum insecticide. Current data regarding emamectin poisoning in humans are very limited. We performed a 10-year retrospective cross-sectional study (2011-2020) using data from the Ramathibodi Poison Center database to examine the clinical characteristics and outcomes in patients exposed to emamectin. Eighty-eight patients were included. Most of the patients were male (72.7%) and exposure was frequently oral (86.4%) and intentional (67.0%).Their mean age was 42.8 years. The clinical presentations included gastrointestinal tract symptoms (62.5%), neurological symptoms (27.3%) including seizures, respiratory symptoms (6.8%), and local effects (12.5%). At presentation, the majority of patients exhibited normal consciousness and vital signs. Eleven patients showed no obvious clinical effects. Initially, 15 patients had metabolic acidosis and 11 had hypokalemia. Overall, 46 and 52 patients were administered gastric lavage and activated charcoal, respectively. Most patients (78.4%) were hospitalized, with a median hospital stay of 40 h, and generally received supportive treatment. Eight patients were intubated for ventilator support and one received inotropic drugs. Most patients (90.9%) showed no or minor outcomes; however, two patients died. The presence of Glasgow Coma Scale (GCS) <15 differed significantly (p < 0.001) between patients with no or minor outcomes (n = 80) and those with moderate or fatal outcomes (n = 8). In conclusion, emamectin poisoning mainly caused no or minor clinical effects. A low GCS at presentation was associated with worse outcomes. Therefore, patients who present with low GCS should be closely observed, monitored, and properly managed during hospitalization.

苯甲酸阿维菌素(埃玛菌素)是一种广谱杀虫剂。目前有关人类埃玛菌素中毒的数据非常有限。我们利用拉马提博迪毒物中心数据库的数据进行了一项为期 10 年(2011-2020 年)的回顾性横断面研究,以考察接触埃马菌素的患者的临床特征和结果。研究共纳入了 88 名患者。他们的平均年龄为 42.8 岁。临床表现包括胃肠道症状(62.5%)、神经系统症状(27.3%)(包括癫痫发作)、呼吸系统症状(6.8%)和局部影响(12.5%)。大多数患者发病时意识和生命体征正常。11 名患者无明显临床症状。最初,15 名患者出现代谢性酸中毒,11 名患者出现低钾血症。总共有 46 和 52 名患者分别接受了洗胃和活性炭治疗。大多数患者(78.4%)住院治疗,中位住院时间为 40 小时,一般都接受了支持性治疗。八名患者插管接受呼吸机支持治疗,一名患者接受了肌力药物治疗。大多数患者(90.9%)未出现任何后果或后果较轻;但有两名患者死亡。无结果或轻微结果的患者(80 人)与中度或致命结果的患者(8 人)之间的格拉斯哥昏迷量表(GCS)P < 0.001。)总之,埃马菌素中毒主要导致无临床症状或轻微临床症状。发病时 GCS 低与较差的预后有关。因此,住院期间应密切观察、监测并妥善处理 GCS 偏低的患者。
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引用次数: 0
Impact of Temperature Elevation on Microbial Communities and Antibiotic Degradation in Cold Region Soils of Northeast China. 温度升高对中国东北寒冷地区土壤微生物群落和抗生素降解的影响
IF 3.9 3区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-09-13 DOI: 10.3390/toxics12090667
Zijun Ni, Xiaorong Zhang, Shuhai Guo, Huaqi Pan, Zongqiang Gong

This study systematically investigated the effects of temperature changes on the degradation of antibiotics in soil, as well as the alterations in microbial community structure and aggregation, through a field warming experiment in a greenhouse. Compared to non-warming soil, the warming treatment significantly accelerated the degradation rate of tetracyclines during soil freezing and mitigated the impact of environmental fluctuations on soil microbial communities. The greenhouse environment promoted the growth and reproduction of a wide range of microbial taxa, but the abundance of Myxococcota was positively correlated with antibiotic concentrations in both treatments, suggesting a potential specific association with antibiotic degradation processes. Long-term warming in the greenhouse led to a shift in the assembly process of soil microbial communities, with a decrease in dispersal limitation and an increase in the drift process. Furthermore, co-occurrence network analysis revealed a more loosely structured microbial community in the greenhouse soil, along with the emergence of new characteristic taxa. Notably, more than 60% of the key taxa that connected the co-occurrence networks in both groups belonged to rare taxa, indicating that rare taxa play a crucial role in maintaining community structure and function.

本研究通过在温室中进行田间升温实验,系统研究了温度变化对土壤中抗生素降解的影响,以及微生物群落结构和聚集的改变。与不加温的土壤相比,加温处理明显加快了土壤冻结过程中四环素类药物的降解速度,并减轻了环境波动对土壤微生物群落的影响。温室环境促进了多种微生物类群的生长和繁殖,但在两种处理中,菌球菌的丰度都与抗生素浓度呈正相关,这表明菌球菌可能与抗生素降解过程有特定的联系。温室中的长期升温导致土壤微生物群落的集结过程发生变化,扩散限制减少,漂移过程增加。此外,共现网络分析显示,温室土壤中的微生物群落结构更加松散,并出现了新的特征类群。值得注意的是,在连接两组共现网络的关键类群中,60%以上属于稀有类群,这表明稀有类群在维持群落结构和功能方面起着至关重要的作用。
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引用次数: 0
Increasing Accessibility of Bayesian Network-Based Defined Approaches for Skin Sensitisation Potency Assessment. 提高基于贝叶斯网络的皮肤致敏效力评估定义方法的可及性。
IF 3.9 3区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-09-12 DOI: 10.3390/toxics12090666
Tomaz Mohoric, Anke Wilm, Stefan Onken, Andrii Milovich, Artem Logavoch, Pascal Ankli, Ghada Tagorti, Johannes Kirchmair, Andreas Schepky, Jochen Kühnl, Abdulkarim Najjar, Barry Hardy, Johanna Ebmeyer

Skin sensitisation is a critical adverse effect assessed to ensure the safety of compounds and materials exposed to the skin. Alongside the development of new approach methodologies (NAMs), defined approaches (DAs) have been established to promote skin sensitisation potency assessment by adopting and integrating standardised in vitro, in chemico, and in silico methods with specified data analysis procedures to achieve reliable and reproducible predictions. The incorporation of additional NAMs could help increase accessibility and flexibility. Using superior algorithms may help improve the accuracy of hazard and potency assessment and build confidence in the results. Here, we introduce two new DA models, with the aim to build DAs on freely available software and the newly developed kDPRA for covalent binding of a chemical to skin peptides and proteins. The new DA models are built on an existing Bayesian network (BN) modelling approach and expand on it. The new DA models include kDPRA data as one of the in vitro parameters and utilise in silico inputs from open-source QSAR models. Both approaches perform at least on par with the existing BN DA and show 63% and 68% accuracy when predicting four LLNA potency classes, respectively. We demonstrate the value of the Bayesian network's confidence indications for predictions, as they provide a measure for differentiating between highly accurate and reliable predictions (accuracies up to 87%) in contrast to low-reliability predictions associated with inaccurate predictions.

皮肤过敏是一项重要的不良反应评估,旨在确保接触皮肤的化合物和材料的安全性。在开发新方法学 (NAM) 的同时,还建立了定义方法 (DA),通过采用和整合标准化的体外、化学和硅学方法以及特定的数据分析程序,实现可靠且可重复的预测,从而促进皮肤过敏效力评估。纳入更多的 NAM 有助于提高可操作性和灵活性。使用高级算法有助于提高危害和效力评估的准确性,并建立对评估结果的信心。在此,我们介绍两种新的危险性评估模型,目的是在免费提供的软件和新开发的 kDPRA 上建立危险性评估,用于评估化学品与皮肤肽和蛋白质的共价结合。新的DA模型建立在现有的贝叶斯网络(BN)建模方法上,并对其进行了扩展。新的 DA 模型将 kDPRA 数据作为体外参数之一,并利用开源 QSAR 模型的硅输入。这两种方法的性能至少与现有的 BN DA 相当,在预测四种 LLNA 药效类别时,准确率分别为 63% 和 68%。我们证明了贝叶斯网络置信度指标对预测的价值,因为它们提供了区分高准确度和高可靠性预测(准确度高达 87%)与低可靠性预测(预测不准确)的一种方法。
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引用次数: 0
Ameliorative Role of Vitamin C against Cypermethrin Induced Oxidative Stress and DNA Damage in Labeo rohita (Hamilton, 1822) Using Single Cell Gel Electrophoresis. 利用单细胞凝胶电泳研究维生素 C 对氯氰菊酯诱导的氧化应激和 Labeo rohita(汉密尔顿,1822 年)DNA 损伤的改善作用。
IF 3.9 3区 环境科学与生态学 Q2 ENVIRONMENTAL SCIENCES Pub Date : 2024-09-12 DOI: 10.3390/toxics12090664
Sana Ullah, Amina Zuberi, Imdad Ullah, Mahmoud M Azzam

The present study was undertaken to evaluate cypermethrin (CYP)-induced oxidative stress [reactive oxygen species (ROS) and lipid peroxidation (LPO) in gills, muscles, brain, and liver tissues] and DNA damage/genotoxicity (peripheral blood erythrocytes) in a freshwater teleost rohu (Labeo rohita) and the protective role of vitamin C. The LC50 of CYP against rohu was found to be 4.5 µg/L in a semi-static culture system through probit analysis. Fingerlings of rohu were distributed into four groups (Group 1st served as a control, fed 35% protein basal diet and was not exposed to CYP; Group 2nd was fed a basal diet and exposed to CYP; Group 3rd and Group 4th were fed diets supplemented with vitamin C at the rate of 100 and 200 mg/kg diet, respectively, and exposed to CYP). Fingerlings were reared on a basal and vitamin C-supplemented diet for 28 days prior to exposure to CYP. The results indicate a time-dependent significant increase in ROS and LPO (indicated by time course increase in TBARS level) as well as DNA damage in terms of number of comets, % DNA in tail, tail moment, tail length, and olive tail moment after exposure to LC50 of CYP. However, statistically comparable results in both Groups 1st and 4th indicate the protective role of vitamin C. The results reveal the effectiveness of vitamin C as a feed additive for countering pesticides toxicity in Labeo rohita. The current study indicates CYP as a potential genotoxicant for fish and classifies SCGE as a reliable and sensitive tool for assessing DNA damage.

本研究旨在评估氯氰菊酯(CYP)诱导的淡水罗非鱼(Labeo rohita)氧化应激[鳃、肌肉、脑和肝组织中的活性氧(ROS)和脂质过氧化(LPO)]和 DNA 损伤/遗传毒性(外周血红细胞)以及维生素 C 的保护作用。将罗非鱼幼鱼分为四组(第一组为对照组,饲喂 35% 蛋白质的基础日粮,不接触 CYP;第二组饲喂基础日粮,接触 CYP;第三组和第四组分别饲喂添加维生素 C 的日粮,添加量为 100 毫克/千克日粮和 200 毫克/千克日粮,接触 CYP)。在暴露于 CYP 之前,用基础日粮和补充维生素 C 的日粮饲养雏鱼 28 天。结果表明,在暴露于 CYP LC50 后,ROS 和 LPO(以 TBARS 水平的时程增加表示)以及 DNA 损伤(以彗星数量、尾部 DNA 百分比、尾矩、尾长和橄榄尾矩表示)均随时间显著增加。然而,第 1 组和第 4 组的统计比较结果表明维生素 C 具有保护作用。目前的研究表明,CYP 是一种潜在的鱼类基因毒性物质,并将 SCGE 列为评估 DNA 损伤的可靠而灵敏的工具。
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