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Unlocking the potential of AI: Machine learning and deep learning models for predicting carcinogenicity of chemicals. 释放人工智能的潜力:预测化学品致癌性的机器学习和深度学习模型。
IF 1.2 4区 环境科学与生态学 Q4 ENVIRONMENTAL SCIENCES Pub Date : 2024-09-03 DOI: 10.1080/26896583.2024.2396731
Wenjing Guo, Jie Liu, Fan Dong, Huixiao Hong

The escalating apprehension surrounding the carcinogenic potential of chemicals emphasizes the imperative need for efficient methods of assessing carcinogenicity. Conventional experimental approaches such as in vitro and in vivo assays, albeit effective, suffer from being costly and time-consuming. In response to this challenge, new alternative methodologies, notably machine learning and deep learning techniques, have attracted attention for their potential in developing carcinogenicity prediction models. This article reviews the progress in predicting carcinogenicity using various machine learning and deep learning algorithms. A comparative analysis on these developed models reveals that support vector machine, random forest, and ensemble learning are commonly preferred for their robustness and effectiveness in predicting chemical carcinogenicity. Conversely, models based on deep learning algorithms, such as feedforward neural network, convolutional neural network, graph convolutional neural network, capsule neural network, and hybrid neural networks, exhibit promising capabilities but are limited by the size of available carcinogenicity datasets. This review provides a comprehensive analysis of current machine learning and deep learning models for carcinogenicity prediction, underscoring the importance of high-quality and large datasets. These observations are anticipated to catalyze future advancements in developing effective and generalizable machine learning and deep learning models for predicting chemical carcinogenicity.

围绕化学品致癌潜力的忧虑不断升级,这突出表明迫切需要高效的致癌评估方法。体外和体内检测等传统实验方法虽然有效,但成本高、耗时长。为应对这一挑战,新的替代方法,特别是机器学习和深度学习技术,因其在开发致癌性预测模型方面的潜力而备受关注。本文回顾了利用各种机器学习和深度学习算法预测致癌性的进展。对这些已开发模型的比较分析表明,支持向量机、随机森林和集合学习因其在预测化学品致癌性方面的稳健性和有效性而受到普遍青睐。相反,基于深度学习算法的模型,如前馈神经网络、卷积神经网络、图卷积神经网络、胶囊神经网络和混合神经网络,则表现出良好的性能,但受限于现有致癌数据集的规模。本综述全面分析了当前用于致癌性预测的机器学习和深度学习模型,强调了高质量和大型数据集的重要性。预计这些观察结果将推动未来在开发用于预测化学品致癌性的有效、可推广的机器学习和深度学习模型方面取得进展。
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引用次数: 0
Understanding the fate of disinfection by-products in swimming pools: current empirical and mechanistic modeling insights. 了解游泳池中消毒副产品的归宿:当前的经验和机理模型见解。
IF 1.2 4区 环境科学与生态学 Q4 ENVIRONMENTAL SCIENCES Pub Date : 2024-08-29 DOI: 10.1080/26896583.2024.2396250
Shaorong Chen, Zijian Li

Disinfecting swimming pool water plays a crucial role in preventing the spread of harmful bacteria. However, the interaction between disinfectants and precursors can lead to the formation of potentially disinfection by-products (DBPs). Prolonged exposure to these DBPs may pose health risks. This review study investigates recent research advancements concerning the formation, exposure, and regulation of DBPs within swimming pools. It also provides an overview of existing models that predict DBPs generation in pools, highlighting their limitations. The review explores the mechanisms behind DBPs formation under different disinfectant and precursor conditions. It specifically discusses two types of models that simulate the production of these by-products. Compared to drinking water, swimming pool water presents unique challenges for model development due to its complex mix of external substances, human activities, and environmental factors. Existing models can be categorized as empirical or mechanistic. Empirical models focus on water quality parameters and operational practices, while mechanistic models delve deeper into the kinetics of DBPs generation and the dynamic nature of these compounds. By employing these models, it becomes possible to minimize DBPs production, optimize equipment design, enhance operational efficiency, and manage mechanical ventilation systems effectively.

游泳池水消毒在防止有害细菌传播方面起着至关重要的作用。然而,消毒剂和前体之间的相互作用可能会形成潜在的消毒副产物(DBPs)。长期接触这些 DBPs 可能会对健康造成危害。本综述研究调查了有关游泳池中 DBPs 的形成、暴露和监管的最新研究进展。它还概述了预测泳池中产生 DBPs 的现有模型,并强调了这些模型的局限性。综述探讨了不同消毒剂和前体条件下 DBPs 的形成机理。它特别讨论了模拟这些副产品生成的两种模型。与饮用水相比,游泳池水因其复杂的外部物质、人类活动和环境因素组合,给模型开发带来了独特的挑战。现有模型可分为经验模型和机理模型。经验模型侧重于水质参数和操作实践,而机理模型则更深入地研究 DBPs 的生成动力学和这些化合物的动态性质。通过采用这些模型,可以最大限度地减少 DBPs 的产生、优化设备设计、提高运行效率并有效管理机械通风系统。
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引用次数: 0
Primary Microplastics in the Ecosystem: Ecological Effects, Risks, and Comprehensive Perspectives on Toxicology and Detection Methods. 生态系统中的原生微塑料:生态影响、风险以及毒理学和检测方法的综合视角。
IF 1.2 4区 环境科学与生态学 Q4 ENVIRONMENTAL SCIENCES Pub Date : 2024-07-05 DOI: 10.1080/26896583.2024.2370715
Pooja Singh, Gunjan Varshney, Raminder Kaur

Recent discoveries of microplastics in cities, suburbs, and even remote locations, far from microplastic source regions, have raised the possibility of long-distance transmission of microplastics in many ecosystems. A little is known scientifically about the threat that it posed to the environment by microplastics. The problem's apparent size necessitates the rapid development of reliable scientific advice regarding the ecological risks of microplastics. These concerns are brought on by the lack of consistent sample and identification techniques, as well as the limited physical analysis and understanding of microplastic pollution. This review provides insight regarding some unaddressed issues about the occurrence, fate, movement, and impact of microplastics, in general, with special emphasis on primary microplastics. The approaches taken in the earlier investigations have been analyzed and different recommendations for future research have been suggested.

最近在远离微塑料源头地区的城市、郊区甚至偏远地区都发现了微塑料,这增加了微塑料在许多生态系统中远距离传播的可能性。科学界对微塑料对环境造成的威胁知之甚少。由于这一问题的规模巨大,有必要迅速制定有关微塑料生态风险的可靠科学建议。由于缺乏一致的取样和识别技术,以及对微塑料污染的物理分析和了解有限,这些问题令人担忧。本综述从总体上对微塑料的发生、归宿、移动和影响等一些尚未解决的问题进行了深入探讨,并特别强调了初级微塑料。本文分析了早期调查所采用的方法,并对未来研究提出了不同的建议。
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引用次数: 0
Hepatotoxicity of usnic acid and underlying mechanisms. 烟酸的肝毒性及其潜在机制
IF 1.2 4区 环境科学与生态学 Q2 Environmental Science Pub Date : 2024-06-21 DOI: 10.1080/26896583.2024.2366737
Si Chen, Zhen Ren, Lei Guo

Since usnic acid was first isolated in 1844 as a prominent secondary lichen metabolite, it has been used for various purposes worldwide. Usnic acid has been claimed to possess numerous therapeutic properties, including antimicrobial, anti-inflammatory, antiviral, anti-proliferative, and antipyretic activities. Approximately two decades ago, crude extracts of usnic acid or pure usnic acid were marketed in the United States as dietary supplements for aiding in weight loss as a "fat-burner" and gained popularity in the bodybuilding community; however, hepatotoxicity was documented for some usnic acid containing products. The US Food and Drug Administration (FDA) received numerous reports of liver toxicity associated with the use of dietary supplements containing usnic acid, leading the FDA to issue a warning letter in 2001 on a product, LipoKinetix. The FDA also sent a recommendation letter to the manufacturer of LipoKinetix, resulting in the withdrawal of LipoKinetix from the market. These events triggered investigations into the hepatotoxicity of usnic acid and its mechanisms. In 2008, we published a review article titled "Usnic Acid and Usnea Barbata Toxicity". This review is an updated version of our previous review article and incorporates additional data published since 2008. The purpose of this review is to provide a comprehensive summary of the understanding of the liver toxicity associated with usnic acid, with a particular focus on the current understanding of the putative mechanisms of usnic acid-related hepatotoxicity.

自从 1844 年首次分离出作为一种重要的地衣次生代谢物的鸟苷酸以来,鸟苷酸已在全球范围内被用于各种用途。据称,鸟苷酸具有多种治疗特性,包括抗菌、消炎、抗病毒、抗增殖和解热等活性。大约二十年前,美国市场上出现了作为 "脂肪燃烧剂 "帮助减肥的膳食补充剂的野葛根酸粗提取物或纯野葛根酸,并在健美界大受欢迎;然而,一些含有野葛根酸的产品出现了肝毒性。美国食品和药物管理局(FDA)收到了许多与使用含烟酸的膳食补充剂有关的肝脏毒性报告,导致 FDA 于 2001 年对一种名为 LipoKinetix 的产品发出了警告信。美国食品及药物管理局还向 LipoKinetix 的制造商发出了建议信,导致 LipoKinetix 退出市场。这些事件引发了对烟酸肝毒性及其机制的调查。2008 年,我们发表了一篇题为 "乌司尼酸和巴巴塔乌司尼酸毒性 "的综述文章。本综述是我们上一篇综述文章的更新版,并纳入了 2008 年以来发表的更多数据。本综述的目的是全面总结人们对与鸟苷酸有关的肝脏毒性的认识,尤其侧重于目前对鸟苷酸相关肝毒性假定机制的认识。
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引用次数: 0
PERform: assessing model performance with predictivity and explainability readiness formula. PERform:用预测性和可解释性准备公式评估模型性能。
IF 2.5 4区 环境科学与生态学 Q2 Environmental Science Pub Date : 2024-04-15 DOI: 10.1080/26896583.2024.2340391
Leihong Wu, Joshua Xu, Weida Tong

In the rapidly evolving field of artificial intelligence (AI), explainability has been traditionally assessed in a post-modeling process and is often subjective. In contrary, many quantitative metrics have been routinely used to assess a model's performance. We proposed a unified formular named PERForm, by incorporating explainability as a weight into the existing statistical metrics to provide an integrated and quantitative measure of both predictivity and explainability to guide model selection, application, and evaluation. PERForm was designed as a generic formula and can be applied to any data types. We applied PERForm on a range of diverse datasets, including DILIst, Tox21, and three MAQC-II benchmark datasets, using various modeling algorithms to predict a total of 73 distinct endpoints. For example, AdaBoost algorithms exhibited superior performance (PERForm AUC for AdaBoost is 0.129 where Linear regression is 0) in DILIst prediction, where linear regression outperformed other models in the majority of Tox21 endpoints (PERForm AUC for linear regression is 0.301 where AdaBoost is 0.283 in average). This research marks a significant step toward comprehensively evaluating the utility of an AI model to advance transparency and interpretability, where the tradeoff between a model's performance and its interpretability can have profound implications.

在快速发展的人工智能(AI)领域,可解释性历来是在建模后的过程中进行评估的,而且往往是主观的。与此相反,许多量化指标已被常规用于评估模型的性能。我们提出了一种名为 PERForm 的统一公式,将可解释性作为权重纳入现有的统计指标中,从而提供一种预测性和可解释性的综合定量指标,用于指导模型的选择、应用和评估。PERForm 设计为通用公式,可应用于任何数据类型。我们在一系列不同的数据集上应用了 PERForm,包括 DILIst、Tox21 和三个 MAQC-II 基准数据集,使用各种建模算法预测了总共 73 个不同的终点。例如,AdaBoost 算法在 DILIst 预测中表现出卓越的性能(AdaBoost 的 PERForm AUC 为 0.129,而线性回归为 0),而线性回归在大多数 Tox21 端点中的表现优于其他模型(线性回归的 PERForm AUC 为 0.301,而 AdaBoost 的平均值为 0.283)。这项研究标志着在全面评估人工智能模型的实用性以提高透明度和可解释性方面迈出了重要一步。
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引用次数: 0
More about making profits or providing safe drinking water? A state-of-the-art review on sachet water contamination in Nigeria. 盈利更重要还是提供安全饮用水更重要?尼日利亚袋装水污染现状综述。
IF 2.5 4区 环境科学与生态学 Q2 Environmental Science Pub Date : 2024-03-04 DOI: 10.1080/26896583.2024.2319009
Johnson C Agbasi, Arinze Longinus Ezugwu, Michael Ekuru Omeka, Ifeanyi Adolphus Ucheana, Chiedozie Chukwuemeka Aralu, Hillary Onyeka Abugu, Johnbosco C Egbueri

Public health concerns on surface and groundwater contamination worldwide have increased. Sachet water contamination has also raised serious concerns across many developing countries. While previous studies attempted to address this issue, this review takes a different approach by utilizing a comprehensive analysis of physicochemical parameters, heavy metals, and microbial loads tested in sachet water across Nigeria's six geopolitical zones, within the period of 2020-2023. In this review study, over 50 articles were carefully analyzed. Collected data unveiled regional variations in the quality of sachet water across Nigeria. Noteworthy concerns revolve around levels of pH, total hardness, magnesium, calcium, nickel, iron, lead, mercury, arsenic, and cadmium. Fecal contamination was also identified as a significant issue, with the prevalence of several pathogens like Escherichia coli, Salmonella typhi, Enterobacter cloacae, Staphylococcus aureus, and Enterococcus faecalis. The manufacturing, delivery, storage, and final sale of sachet water, as well as poor environmental hygiene, were identified as potential contamination sources. The intake of contaminated sachet water exposes the citizens to waterborne and carcinogenic diseases. While the sachet water industry keeps growing and making profits, it is apparent that improvement calls made by previous studies, regarding the quality of water produced, have not been paid serious attention.

全世界对地表水和地下水污染的公共健康问题日益关注。小袋装水污染也引起了许多发展中国家的严重关切。虽然以前的研究试图解决这一问题,但本综述采用了不同的方法,在 2020-2023 年期间对尼日利亚六个地缘政治区内的袋装水中检测到的物理化学参数、重金属和微生物负荷进行了全面分析。在这项回顾性研究中,对 50 多篇文章进行了仔细分析。收集到的数据揭示了尼日利亚各地区袋装水质量的差异。值得关注的是 pH 值、总硬度、镁、钙、镍、铁、铅、汞、砷和镉的水平。粪便污染也被认为是一个重要问题,其中有多种病原体,如大肠杆菌、伤寒沙门氏菌、泄殖腔肠杆菌、金黄色葡萄球菌和粪肠球菌。小袋装水的生产、运送、储存和最终销售以及环境卫生差被认为是潜在的污染源。摄入受污染的袋装水会使公民面临水传播疾病和致癌疾病的风险。虽然小袋装水行业在不断发展和盈利,但以前的研究就所生产水的质量提出的改进要求显然没有得到重视。
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引用次数: 0
Application of HepaRG cells for genotoxicity assessment: a review. 应用 HepaRG 细胞进行遗传毒性评估:综述。
IF 1.2 4区 环境科学与生态学 Q4 ENVIRONMENTAL SCIENCES Pub Date : 2024-01-01 Epub Date: 2024-04-02 DOI: 10.1080/26896583.2024.2331956
Xiaoqing Guo, Hannah Xu, Ji-Eun Seo

There has been growing interest in the use of human-derived metabolically competent cells for genotoxicity testing. The HepaRG cell line is considered one of the most promising cell models because it is TP53-proficient and retains many characteristics of primary human hepatocytes. In recent years, HepaRG cells, cultured in both a traditional two-dimensional (2D) format and as more advanced in-vivo-like 3D spheroids, have been employed in assays that measure different types of genetic toxicity endpoints, including DNA damage, mutations, and chromosomal damage. This review summarizes published studies that have used HepaRG cells for genotoxicity assessment, including cell model evaluation studies and risk assessment for various compounds. Both 2D and 3D HepaRG models can be adapted to several high-throughput genotoxicity assays, generating a large number of data points that facilitate quantitative benchmark concentration modeling. With further validation, HepaRG cells could serve as a unique, human-based new alternative methodology for in vitro genotoxicity testing.

人们对使用源于人类的代谢能力强的细胞进行遗传毒性测试越来越感兴趣。HepaRG 细胞系被认为是最有前途的细胞模型之一,因为它具有 TP53 特异性,并保留了原代人类肝细胞的许多特征。近年来,以传统二维(2D)格式和更先进的活体三维球形培养的 HepaRG 细胞已被用于检测不同类型的遗传毒性终点,包括 DNA 损伤、突变和染色体损伤。本综述总结了已发表的使用 HepaRG 细胞进行遗传毒性评估的研究,包括细胞模型评估研究和各种化合物的风险评估。二维和三维 HepaRG 模型均可适用于多种高通量遗传毒性检测,可生成大量数据点,便于建立定量基准浓度模型。经过进一步验证,HepaRG 细胞可作为一种独特的、基于人体的体外遗传毒性测试新替代方法。
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引用次数: 0
Metabolism and liver toxicity of cannabidiol. 大麻二酚的代谢和肝毒性。
IF 1.2 4区 环境科学与生态学 Q4 ENVIRONMENTAL SCIENCES Pub Date : 2024-01-01 Epub Date: 2024-06-21 DOI: 10.1080/26896583.2024.2366741
Si Chen, Yuxi Li, Xilin Li, Qiangen Wu, Montserrat Puig, Frederic Moulin, Jeremy Gingrich, Lei Guo

Increasing public interest has resulted in the widespread use of non-pharmaceutical cannabidiol (CBD) products. The sales of CBD products continue to rise, accompanied by concerns regarding unsubstantiated benefits, lack of product quality control, and potential health risks. Both animal and human studies have revealed a spectrum of toxicological effects linked to the use of CBD. Adverse effects related to exposure of humans to CBD include changes in appetite, gastrointestinal discomfort, fatigue, and elevated liver aminotransferase enzymes. Animal studies reported changes in organ weight, reproduction, liver function, and the immune system. This review centers on human-derived data, including clinical studies and in vitro investigations. Animal studies are also included when human data is not available. The objective is to offer an overview of CBD-related hepatotoxicity, metabolism, and potential CBD-drug interactions, thereby providing insights into the current understanding of CBD's impact on human health. It's important to note that this review does not serve as a risk assessment but seeks to summarize available information to contribute to the broader understanding of potential toxicological effects of CBD on the liver.

公众对大麻二酚(CBD)的兴趣与日俱增,导致非药物大麻二酚(CBD)产品得到广泛使用。大麻二酚产品的销售量持续上升,但与此同时,人们也对其未经证实的益处、缺乏产品质量控制以及潜在的健康风险表示担忧。动物和人体研究显示,使用 CBD 会产生一系列毒理效应。人体接触 CBD 后产生的不良反应包括食欲改变、肠胃不适、疲劳和肝脏转氨酶升高。动物研究报告了器官重量、繁殖、肝功能和免疫系统的变化。本综述以源自人类的数据为中心,包括临床研究和体外调查。在没有人类数据的情况下,也包括动物研究。目的是概述与 CBD 相关的肝脏毒性、新陈代谢以及 CBD 与药物之间潜在的相互作用,从而深入了解当前 CBD 对人体健康的影响。值得注意的是,本综述并不作为风险评估,而是旨在总结现有信息,帮助人们更广泛地了解 CBD 对肝脏的潜在毒理影响。
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引用次数: 0
Factors related to tumor response rate from TCGA three omics data-variants, expression, methylation. 从 TCGA 三项全局数据--变异、表达、甲基化--得出与肿瘤反应率相关的因素。
IF 1.2 4区 环境科学与生态学 Q4 ENVIRONMENTAL SCIENCES Pub Date : 2024-01-01 Epub Date: 2024-02-26 DOI: 10.1080/26896583.2024.2319010
Hyung-Min Ahn, Insu Park, Chang Geun Kim, Young Kyung Ko, Jeong-An Gim

The Cancer Genome Atlas (TCGA) and its patient-derived multi-omics datasets have been the backbone of cancer research, and with novel approaches, it continues to shed new insight into the disease. In this study, we delved into a method of multi-omics integration of patient datasets and the association of biological pathways related to the disease. First, across thirty-three types of cancer present in TCGA, we merged genomic mutations and drug response datasets and filtered for the viable variant-drug response combinations available in TCGA, containing more than three samples for each drug response label with RNA sequencing (RNA-seq) and genomic methylation data available for each patient. We identified two distinct combinations in TCGA, one being pancreatic adenocarcinoma patients with/without rs121913529 variant in KRAS gene treated with gemcitabine, and the other low-grade glioma with/without rs121913500 variant in IDH1 gene administered with temozolomide. In these two groups, different patterns of gene expression were observed in the pathways often associated with cancer progression, such as mTOR and PDGF between the patients with complete response and progressive disease. Our result will provide yet another example of the relevance of these biological pathways in cancer drug response and a way for multi-omics integration in cancer datasets.

癌症基因组图谱(TCGA)及其源自患者的多组学数据集一直是癌症研究的中坚力量,通过新方法,它不断揭示出癌症的新见解。在这项研究中,我们深入研究了患者数据集的多组学整合方法以及与疾病相关的生物通路的关联。首先,在TCGA中的33种癌症中,我们合并了基因组突变和药物反应数据集,筛选出TCGA中可行的变异-药物反应组合,每个药物反应标签包含三个以上样本,每个患者都有RNA测序(RNA-seq)和基因组甲基化数据。我们在 TCGA 中发现了两种不同的组合,一种是 KRAS 基因中含有/不含有 rs121913529 变异的胰腺癌患者接受吉西他滨治疗,另一种是 IDH1 基因中含有/不含有 rs121913500 变异的低级别胶质瘤患者接受替莫唑胺治疗。在这两组患者中,观察到完全反应患者和进展期患者在通常与癌症进展相关的通路(如 mTOR 和 PDGF)上有不同的基因表达模式。我们的研究结果将再次证明这些生物通路与癌症药物反应的相关性,并为癌症数据集的多组学整合提供一种方法。
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引用次数: 0
Assessing the impact and mechanisms of environmental pollutants (heavy metals and pesticides) on the male reproductive system: a comprehensive review. 评估环境污染物(重金属和杀虫剂)对男性生殖系统的影响和机制:全面综述。
IF 2.5 4区 环境科学与生态学 Q2 Environmental Science Pub Date : 2024-01-01 Epub Date: 2024-01-19 DOI: 10.1080/26896583.2024.2302738
Rohit Gautam, Eepsita Priyadarshini, Arbind Kumar Patel, Taruna Arora

The escalation of technological advancements, coupled with the increased use of hazardous chemicals, has emerged as a significant concern for human health. Exposure to environmental pollutants like heavy metals and pesticides (insecticides, herbicides and fungicides) is known to significantly contribute to various health problems, particularly affecting reproductive health. Disturbances in reproductive potential and reproductive toxicity in males are particularly worrisome. Existing literature suggests that exposure to these environmental pollutants significantly alters male reproductive parameters. Thus, it is imperative to thoroughly analyze, comprehend, and evaluate their impact on male reproductive toxicity. Oxidative stress and disruptions in redox equilibrium are major factors through which these pollutants induce changes in sperm parameters and affect the reproductive system. Insecticides, fungicides, and herbicides act as endocrine disruptors, interfering with the secretion and function of reproductive hormones such as testosterone and luteinizing hormone (LH), consequently impacting spermatogenesis. Additionally, heavy metals are reported to bio-accumulate in reproductive organs, acting as endocrine disruptors and triggering oxidative stress. The co-operative association of these pollutants can lead to severe damage. In this comprehensive review, we have conducted an in-depth analysis of the impact of these environmental pollutants on the male reproductive system, shedding light on the underlying mechanisms of action.

技术进步的升级,加上有害化学品使用的增加,已成为人类健康的一个重大问题。众所周知,接触重金属和杀虫剂(杀虫剂、除草剂和杀真菌剂)等环境污染物会导致各种健康问题,特别是影响生殖健康。男性生殖潜能紊乱和生殖毒性尤其令人担忧。现有文献表明,接触这些环境污染物会严重改变男性的生殖参数。因此,当务之急是彻底分析、理解和评估它们对男性生殖毒性的影响。氧化应激和氧化还原平衡的破坏是这些污染物引起精子参数变化并影响生殖系统的主要因素。杀虫剂、杀真菌剂和除草剂是内分泌干扰物,会干扰睾酮和黄体生成素(LH)等生殖激素的分泌和功能,从而影响精子的生成。此外,据报道,重金属会在生殖器官中生物累积,起到干扰内分泌和引发氧化应激的作用。这些污染物的共同作用可导致严重损害。在这篇综述中,我们深入分析了这些环境污染物对男性生殖系统的影响,揭示了其潜在的作用机制。
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引用次数: 0
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