均三氮苯类除草剂的QSAR研究  

QSAR research of s-triazine herbicide

作　　者：姜晖霞[1] 王辉宪[1] 柏连阳[2] 

机构地区：[1]湖南农业大学理学院化学系,湖南长沙410128 [2]湖南农业大学生物安全科技学院,湖南长沙410128

出　　处：《计算机与应用化学》2005年第11期1033-1037,共5页Computers and Applied Chemistry

基　　金：湖南省自然科学基金资助项目(03JJY3017)

摘　　要：均三氮苯类除草剂是世界上广泛使用的一类旱田除草剂,本文采用Gaussian98中AM1法对10种均三氮苯类除草剂进行结构优化,结合Hyperchem7．0计算得到8种参数,应用SPSS11．0中的逐步回归方法探寻化合物参数与其除草活性的关系, 从电子结构和立体构型上探讨此类化合物的结构与活性的关系,从而为该类化合物的活性预测研究提供参考。结果表明:在所构建的均三氮苯类化合物定量结构一活性(QSAR)模型中,分子偶极矩(μ)是影响该类除草剂活性的重要因素,疏水性参数 (LOGP)、最高占据轨道与最低空轨道能级差(△E)、均三氮苯环上的电荷密度(Qr)对活性也具有一定的影响,该模型的Radj 2为 0．999,残差呈正态分布。此模型对均三氮苯类除草剂的活性具有一定的预测能力。s-triazine herbicides is one of the presently widely used herbicides in the world, The purpose of this research is to explore the relation between structure and activity. By the Gaussian98 sofeware, molecule＇s structures of s-triazine herbicides are optimized, and with Hyperchem7. 0 software, 8 physical chemistry and quantum chemistry parameters are calculated. The model of Quantitative Structure-Activity Relationships （QSAR） is set up by stepwise regress of SPSS11.0. the relation between structure and activity is explored by electronic structure and three-dimensional conformation. This research provides suggestion for predicting the activity of these chemical compounds. Result show that in the obtained QSAR,dipole moments（μ） has the most important influence on the activity of s-triazine herbicide. At the same time, LOGP,△E,Qr affect the activity too. The regression square adjusted by freedom 0.999. the residuals presented normal distribution. And the obtained QSAR has ablity to estimate the s-triazine herbicide activity.

关 键 词：物化及量化参数 均三氮苯类除草剂 QSAR 

分 类 号：S482[农业科学—农药学]