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首页> 外文期刊>Environmental Science & Technology >Comparative Quantitative Toxicology and QSAR Modeling of the Haloacetonitriles: Forcing Agents of Water Disinfection Byproduct Toxicity
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Comparative Quantitative Toxicology and QSAR Modeling of the Haloacetonitriles: Forcing Agents of Water Disinfection Byproduct Toxicity

机译：卤代乙腈的比较定量毒理学和QSAR建模：迫使水消毒副产品毒性的试剂

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摘要

The haloacetonitriles (HANs) is an emerging class of nitrogenous-disinfection byproducts (N-DBPs) present in disinfected drinking, recycled, processed wastewaters, and reuse waters. HANs were identified as primary forcing agents that accounted for DBP-associated toxicity. We evaluated the toxic characteristics of iodoacetonitrile (IAN), bromoacetonitrile (BAN), dibromoace-tonitrile (DBAN), bromochloroacetonitrile (BCAN), tribromoacetonitrile (TBAN), chloroacetonitrile (CAN), dichloroacetonitrile (DCAN), trichloroaceto-nitrile (TCAN), bromodichloroacetonitrile (BDCAN), and chlorodibromoacetoni-trile (CDBAN). This research generated the first quantitative, comparative analyses on the mammalian cell cytotoxicity, genotoxicity and thiol reactivity of these HANs. The descending rank order for HAN cytotoxicity was TBAN ≈ DBAN ＞ BAN ≈ IAN ＞ BCAN ≈ CDBAN ＞ BDCAN ＞ DCAN ≈ CAN ≈ TCAN. The rank order for genotoxicity was IAN ≈ TBAN ≈ DBAN ＞ BAN ＞ CDBAN ≈ BDCAN ≈ BCAN ≈ CAN ≈ TCAN ≈ DCAN. The rank order for thiol reactivity was TBAN ＞ BDCAN ≈ CDBAN ＞ DBAN ＞ BCAN ＞ BAN ≈ IAN ＞ TCAN. These toxicity metrics were associated with membrane permeability and chemical reactivity. Based on their physiochemical parameters and toxicity metrics, we developed optimized, robust quantitative structure activity relationship (QSAR) models for cytotoxicity and for genotoxicity. These models can predict cytotoxicity and genotoxicity of novel HANs prior to analytical biological evaluation.
机译：卤代乙腈（HANS）是存在于消毒的饮用，再生，加工废水和再利用水中的新出现的含氮消毒副产品（N-DBPS）。汉斯被鉴定为占DBP相关毒性的主要迫使剂。我们评估了碘乙腈（IAN），溴乙腈（禁令），二溴乙腈（BCAN），三溴乙腈（TBAN），氯代乙腈（CAN），二氯乙腈（DCAN），三氯乙酰乙腈（TCAN）的毒性特性，溴二氯酰乙腈（BDCAN）和氯二溴丙酮 - 三脚（CDBAN）。该研究产生了哺乳动物细胞细胞毒性，遗传毒性和这些汉族硫醇反应性的第一种定量。汉细胞毒性的下降秩序是Tban≈dban>禁令≈Ian>BCan≈CCAN> BDCAN>DCAN≈CAN≈TCAN。基因毒性的等级顺序是伊恩≈TBAN≈DBAN>禁令>CDBAN≈BDCAN≈BCAN≈CAN≈TCAN≈DCAN。 Thiol反应性的等级顺序是TBAN>BDCAN≈CCAN> DBAN> BCAN>BAN≈IAN> TCAN。这些毒性度量与膜渗透性和化学反应性有关。基于其生理化学参数和毒性指标，我们开发了针对细胞毒性和基因毒性的优化，鲁棒的定量结构活动关系（QSAR）模型。这些模型可以在分析生物学评估之前预测新汉斯的细胞毒性和遗传毒性。

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  • 来源
    《Environmental Science & Technology》 |2020年第14期|8909-8918|共10页
  • 作者

    Xiao Wei; Mengting Yang; Qingyao Zhu; Elizabeth D. Wagner; Michael J. Plewa;

  • 作者单位

    Department of Occupational and Environmental Health School of Public Health Guangxi Medical University Nanning Guangxi 530021 China Department of Crop Sciences University of Illinois at Urbana-Champaign Urbana Illinois 61801 United States;

    College of Chemistry and Environmental Engineering Shenzhen University Shenzhen Guangdong 518000 China;

    College of Chemistry and Environmental Engineering Shenzhen University Shenzhen Guangdong 518000 China;

    Department of Crop Sciences and Safe Global Water Institute University of Illinois at Urbana-Champaign Urbana Illinois 61801 United States;

    Department of Crop Sciences and Safe Global Water Institute University of Illinois at Urbana-Champaign Urbana Illinois 61801 United States;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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