氯喹酸酯类化合物除草活性定量构效关系研究  

QSAR Study on Herbicides from Quinclorac Esters

作　　者：丁峰[1] 宋文华[1] 岳俊杰[2] 胡卫萱[2] 

机构地区：[1]天津工业大学环境工程系 [2]天津理工大学环境科学与安全工程学院,天津300191

出　　处：《南开大学学报（自然科学版）》2007年第4期28-31,共4页Acta Scientiarum Naturalium Universitatis Nankaiensis

基　　金：天津市自然科学基金(06YEJMJC05600);天津理工大学科技发展基金(LG03021)

摘　　要：利用量子化学程序计算了12个氯喹酸酯化合物的量子化学参数(如:最高占据轨道能级、最低空轨道能级、生成热、偶极矩、活性部位原子静电荷等),并对玉米根抑制活性进行了定量结构-活性相关(QSARs)分析,其中最低空轨道能级、羰基氧原子静电荷参数共同构建的多元高阶模型准确性最高(R=0.905,R2=0.819,F=7.913,S=0.148),与之前的多元一阶模型相比(R=0.887,R^2=0.786,F=2.098,S=0.213),准确性有了很大的提高.利用上述模型对化合物活性进行了预测,结果表明该模型能很好地预测化合物除草活性,预测值与实验值误差小.The configuration and quantum chemistry parameters of quinclorac esters such as, △E（ELoMo--EHoMO）, heat of formation（HF） , electrostatic charges of active point were calculated using quantum chemistry program. Quantitative structure-activity relationships （QSARs） were developed for the inhibiting ability on root of corn. In the models ELtIMO, and electrostatic charge of atom 0 had a good correlativity because the models made up of 2 variables＇ square had higher precision（R=0. 905,R2=0. 819,F=7. 913,S=0. 148） than the equation which was built in the former study（R=0. 887,R^2=0. 786,F=2. 098,S=0. 213）. Th everacity was improved. The inhibiting rates were calculated according to the equation. Differences of predicted and observed values were small.

关 键 词：氯喹酸酯 定量结构活性相关 最低空轨道能级 静电荷 

分 类 号：O625[理学—有机化学]