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有机化学
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有机化学 ›› 2003, Vol. 23 ›› Issue (11): 1267-1270. 上一篇    下一篇

研究论文

取代芳烃对剑尾鱼、稀有鮈鲫急性毒性的QSAR研究

杨伟华;冯长君   

  1. 徐州师范大学化学系
  • 发布日期:2003-11-25

QSAR Study on the Acute Toxicities of Substituted Aromatics to Sword Fish (Xiphophorus helleri) and Rare Minnow (Gobiocypris rarus)

Yang Weihua;Feng Changjun   

  1. Department of Chemistry, Xuzhou Normal University
  • Published:2003-11-25

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495

被引次数

2

通过建构分子连接性指数(~mY),~mY = ∑(δ_i·δ_j·δ_k…)~(0.5)，其中 δ_i = (n_i - 1)·m_i + h_i。用该指数与有机物对剑尾鱼、稀有鮈鲫的半数致? 琅ǘ?-lg LC_(50))相关联，得到较好的相关性，相应二元相关系数分别为0. 9762,0.9907。因此用其预测有机物对鱼类的毒性是可行的。

关键词: 芳香烃, 剑尾鱼, 鲫, 毒性

Atomic characteristic value δ_iis defined as δ_i = (n_i - 1)·m_i + h_i. Molecular connectivity index (~mY) of atomic characteristic is set up with the δ_i:~mY = ∑(δ_i·δ_j·δ_k…)~(0.5).The quantitative structure-activity relationships (QSAR) studies are performed with the 96hLC_(50) and ~mY. Their bivariate correlation coefficients for sword fish (Xiphophorus helleri) and rare minnow ( Gobiocypris rarus ) are 0.9762 and 0.9907, respectively. The index can be used for estimating the acute toxicities of chemicals to fishes.

Key words: AROMATIC HYDROCARBON, sword fish, rare minnow, TOXICITY

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