【摘要】 用比较分子力场分析(CoMFA)研究了拟除虫菊酯类农药的结构与急性毒性DL50(大鼠,口服)的关系,考察了网格结构和探针原子对结果的影响。得到模型的R2为0 99,标准偏差为0 88,说明立体效应和静电作用场是描述拟除虫菊酯类农药急性毒性和进行结构活性关系研究的重要结构参数。在模型中,立体能与静电能的贡献为0 82/0 18,说明起主要作用的是立体项,建立三维定量构效关系模型可以对该类新化合物的DL50进行预测。构建的三维结构/毒性模型用三维等高图来表示,如果结合分子杀虫活性的相关研究,可以用来指导新分子的结构设计。图4表1参8更多还原

【Abstract】 Comparative molecular fields analysis(CoMFA) was applied to the studies of the correlation of the pyrethroid and their acute toxicityDL50 (rat,P.O.).The comparison of CoMFA results with different lattice spacing and different atom probes was investigated.The relation square of prediction is 099,and the standard error of prediction is 008.CoMFA resulted in a quantitative description of the major steric and electrostatic field effects and gave significant new insights to factors governing toxicity.The model was used to predict the acute toxicity of new compounds with satisfactory results.更多还原