摘要
基于电性距离矢量(mk)表征16种新型氰基丙烯酸酯衍生物的分子结构。经逐步回归研究发现,这些分子对双子叶植物反枝苋的植株生长抑制率IF(%)与m26、m33具有良好的线性关系。经留一法交互检验(R2cv)、F、AIC、FIT检验,所建QSAR模型具有良好的稳定性及预测能力,其判定系数(R2)和R2cv分别为:0.863和0.793。在影响新型氰基丙烯酸酯衍生物作用于双子叶植物反枝苋的除草活性IF(%)中>C-、-OH基团起到主要及负向作用。
The molecular electronegativity distance vector（ mk） was used to describe the chemical structures of 16 new cyanocarylates. It was found that there were good linear relationships between the calculated parameters such as m26,m33 and the experimental herbicidal activity data IF（ %） of the molecules to amaranthus retroflexus dicotyledonous plants by stepwise regression analysis. The good estimation stability and robustness ability of the model were strictly analyzed by the leave- one- out（ LOO） cross- validation（ CV）,F,AIC,FITtechniques. The traditional correlation coefficient（ R2） and the cross- validation correlation coefficient（ R2cv） of leave- one- out（ LOO） of the optimal two- parameter QSAR models were 0. 863 and 0. 793,respectively. On the basis of the model analysis, 〉C-,- OH played a primary and negative role in IF（ %）.
出处
《广州化工》
CAS
2015年第13期32-34,共3页
GuangZhou Chemical Industry
关键词
新型氰基丙烯酸酯
反枝苋
除草活性
电性距离矢量
构效关系
new cyanocarylate
amaranthus retroflexus
herbicidal activity
Molecular electronegativity distance vector
quantitative structure-activity relationship
