| 氨基甲酸酯类农药结构/急性毒性的三维定量构效关系研究 |
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| 引用本文： | 刘兴泉,杨靖民,赵晓峰.氨基甲酸酯类农药结构/急性毒性的三维定量构效关系研究[J].吉林农业大学学报,2002,24(5):81-85. |
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| 作者姓名： | 刘兴泉 杨靖民 赵晓峰 |
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| 作者单位： | 1. 浙江林学院资源与环境系,浙江,临安,311300
2. 吉林农业大学资源与环境学院,吉林,长春,130118 |
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| 基金项目： | “九五”国家科技攻关项目(96-A14-01-05) |
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| 摘 要： | 用比较分子力场分析（CoMFA)方法研究了氨基甲酸酯类农药的结构与急性毒性LD50（大鼠，口服）的关系，考察了网格结构和探针原子对计算结果的影响，得到模型的R^2为0.994，标准偏差为0.061，这说明立体效应和静电作用场是描述氨基甲酸酯类农药急性毒性和研究其结构活性关系的重要参数。建立的三维定量构效关系模型可以对该类新化合物的LD50进行预测。
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| 关 键 词： | 氨基甲酸酯类农药 结构 急性毒性 三维定量构效关系 比较分子力场分析 杀虫剂 |
| 文章编号： | 1000-5684(2002)05-0081-04 |
| 修稿时间： | 2002年1月7日 |
Studies on Three-Dimensional Quantitative Structure-Activity Relationships Between Structure of Carbamate and Its Acute Toxicity |
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| LIU Xing-quan,YANG Jing-min,ZHAO Xiao-feng.Studies on Three-Dimensional Quantitative Structure-Activity Relationships Between Structure of Carbamate and Its Acute Toxicity[J].Journal of Jilin Agricultural University,2002,24(5):81-85. |
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| Authors: | LIU Xing-quan YANG Jing-min ZHAO Xiao-feng |
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| Abstract: | Comparative molecular field analysis(CoMFA) was applied to the studies of the correlation between Carbamate and its acute toxicity-LD50(rat, P.O.). The effect of different lattice structures and atom probes on calculation results was investigated. Relation square of prediction was 0.994, andstandard error of prediction was 0.061 . The results indicated that CoMFA is of great significance in quantitatively describing major steric and electrostatic field effects and will provide significant new insights to factors governing toxicity. The model is applicable in predicting satisfactorily acute toxicity of new compounds. |
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| Keywords: | 3D-QSAR CoMFA Carbamate |
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