| 取代芳烃对剑尾鱼和稀有鮈鲫的生物活性模型 |
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| 引用本文： | 李鸣建,冯长君.取代芳烃对剑尾鱼和稀有鮈鲫的生物活性模型[J].吉首大学学报(自然科学版),2006(5). |
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| 作者姓名： | 李鸣建 冯长君 |
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| 作者单位： | 徐州教育学院化学系 江苏徐州221006(李鸣建)，徐州师范大学化学系 江苏徐州221116(冯长君) |
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| 基金项目： | 江苏省高校自然科学基金项目(05KJD150221)，徐州师范大学培育课题(05PYL04) |
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| 摘 要： | 非氢原子的原子参数(gi)定义为:gi=(ni-1)0.5.mi.(tcti)αi-(-1)hi+ki(1+k2i)hβii.基于gi建构新的拓扑指数mL,并研究了含有Cl、OH、NO2、烷基等基团的取代芳烃急性毒性的定量构效关系(QSAR).这些化合物对剑尾鱼、稀有鲫的半数致死浓度(-lgLC50)与0阶指数(0L)的线性方程分别为:-lgLC50=-0.949 9+0.030 60L,-lgLC50′=-1.165 8+0.035 40L,它们的计算值与相应实验值颇为接近.
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| 关 键 词： | 定量构效-活性相关性 取代芳烃 急性毒性 剑尾鱼 稀有鮈鲫 |
The Bioactivity Models of Substituted Aromatics to Sword Fish (Xiphophorus Felleri) and Rare Minnow(Gobiocypris) |
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| LI Ming-jian,FENG Chang-jun.The Bioactivity Models of Substituted Aromatics to Sword Fish (Xiphophorus Felleri) and Rare Minnow(Gobiocypris)[J].Journal of Jishou University(Natural Science Edition),2006(5). |
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| Authors: | LI Ming-jian FENG Chang-jun |
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| Affiliation: | LI Ming-jian~1,FENG Chang-jun~2 |
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| Abstract: | An atomic parameter(g_i) for non-hydrogen atom i is defined as:g_i=(n_i-1)~(0.5)·m_i·(t_ct_i)~(α_i)-((-1)~(h_i+k_i)(1+k~2_i)h~(β_i)_i.)A novel topological index(~mL) is built up with(g_i)in this paper.The quantitative structure-activity relationships(QSAR) studies are performed in relation to the acute toxicitiea and 0L of substituted aromatic compounds(with substituents(Cl)(),(OH)(),(NO_2)() and alkyl).The linear regression models between the 96h-LC_(50) and ~0L of the compounds to aquatic organisms are proposed as follows:(1) sword fist-lg LC_(50)=-0.949 9+(0.0306 ~0L,R=0.977 4;)(2) rare minnow-lg LC_(50)′=-1.165 8+0.035 4~0L,R=0.995 4.The values calculated by the models are basically true as the experiment values. |
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| Keywords: | quantitative structure-activity relationship substituted aromatic acute toxicity sword fish rare minnow |
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