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首页> 外文期刊>Environmental toxicology and chemistry >ATOMIC CHARGES OF INDIVIDUAL REACTIVE CHEMICALS IN BINARY MIXTURES DETERMINE THEIR JOINT EFFECTS: AN EXAMPLE OF CYANOGENIC TOXICANTS AND ALDEHYDES
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ATOMIC CHARGES OF INDIVIDUAL REACTIVE CHEMICALS IN BINARY MIXTURES DETERMINE THEIR JOINT EFFECTS: AN EXAMPLE OF CYANOGENIC TOXICANTS AND ALDEHYDES

机译：二元混合物中个体活性化学物质的原子电荷决定其联合效应：氰基毒物和醛类实例

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摘要

Abstract-Environmental contaminants are usually encountered as mixtures, and many of these mixtures yield synergistic or antagonistic effects attributable to an intracellular chemical reaction that pose a potential threat on ecological systems. However, how atomic charges of individual chemicals determine their intracellular chemical reactions, and then determine the joint effects for mixtures containing reactive toxicants, is not well understood. To address this issue, the joint effects between cyanogenic toxicants and aldehydes on Photobacterium phosphoreum were observed in the present study. Their toxicological joint effects differed from one another. This difference is inherently related to the two atomic charges of the individual chemicals: the oxygen charge of -CHO (O_(aldehyde toxieani)) in aldehyde toxicants and the carbon-atom charge of a carbon chain in the cyanogenic toxicant (C_(cyanogenic toxicant)). Based on these two atomic charges, the following QSAR (quantitative structure-activity relationship) model was proposed: When (O_(aldehyde toxieani)- C_(cyanogenic toxicant)) > -0.125, the joint effect of cquitoxic binary mixtures at median inhibition (TU, the sum of toxic units) can be calculated as TU = 1.00 ± 0.20; when (O_(aldehyde toxicant) - C_(cyanogenic toxicant)) ≤ -0.125, the joint effect can be calculated using TU= -27.6 × O_(aldehyde toxicant) - 5.22 × C_(cyanogenic toxicant) - 6.97 (n = 40, r = 0.887, SE = 0.195, F= 140, p< 0.001, q_(Loo)~2= 0.748; SE is the standard error of the regression, F is the F test statistic). The result provides insight into the relationship between the atomic charges and the joint effects for mixtures containing cyanogenic toxicants and aldehydes. This demonstrates that the essence of the joint effects resulting from intracellular chemical reactions depends on the atomic charges of individual chemicals. The present study provides a possible approach for the development of a QSAR model for mixtures containing reactive toxicants based on the atomic charges.
机译：摘要-环境污染物通常以混合物形式遇到，其中许多混合物产生协同作用或拮抗作用，这归因于细胞内化学反应，对生态系统构成潜在威胁。然而，人们对各种化学物质的原子电荷如何确定其细胞内化学反应，然后确定含有反应性毒物的混合物的联合作用的了解还不是很清楚。为了解决这个问题，在本研究中观察到了氰化毒物和醛之间对磷细菌的联合作用。它们的毒理学联合作用互不相同。这种差异与各个化学物质的两个原子电荷有内在联系：醛类毒物中的-CHO（O_（醛毒物））的氧电荷和氰基有毒物质（C_（氰基有毒物质）中碳链的碳原子电荷））。基于这两个原子电荷，提出了以下QSAR（定量结构-活性关系）模型：（O_（醛毒素）-C_（氰化毒物））> -0.125时，中毒性抑制作用下的有毒二元混合物的联合作用（ TU，毒性单位的总和）可以计算为TU = 1.00±0.20;当（O_（醛类毒物）-C_（氰类毒物））≤-0.125时，可以使用TU = -27.6×O_（醛类毒物）-5.22×C_（氰类毒物）-6.97（n = 40， r = 0.887，SE = 0.195，F = 140，p <0.001，q_（Loo）〜2 = 0.748; SE是回归的标准误差，F是F检验统计量）。该结果提供了对于含氰毒物和醛类混合物的原子电荷与联合效应之间关系的深入了解。这证明了由细胞内化学反应引起的联合作用的实质取决于各个化学物质的原子电荷。本研究为基于原子电荷的含有反应性毒物的混合物的QSAR模型的开发提供了一种可能的方法。

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  • 来源
    《Environmental toxicology and chemistry》 |2012年第2期|p.270-278|共9页
  • 作者

    Dayong TiAN; Zhifen Lin; Daqiang Yin; Yalei Zhang; Deyang Kong;

  • 作者单位

    State Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai, China;

    State Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai, China;

    Key Laboratory of Yangtze River Water Environmenl, Ministry of Education, College of Environmental Science and Engineering,Tongji University, Shanghai, China;

    Key Laboratory of Yangtze River Water Environmenl, Ministry of Education, College of Environmental Science and Engineering,Tongji University, Shanghai, China;

    Nanjing Institute of Environmental Sciences, Ministry of Environmental Protection of PRC, Nanjing, China;

  • 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);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    atomic charge; intracellular chemical reaction; joinl effect; quantitative structure-activity relationship; mixlure;

    机译：原子电荷细胞内化学反应联合效应定量构效关系混合诱惑;

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