QSAR Study on Pyridazinone Derivatives

Abstract

The 3D structures for 16 kinds of pyridazinone derivatives were confirmed by density functional theory (DFT) method at B3LYP/3-21G level. Then the structure parameters, the electric parameters, the physical property parameters of molecules were obtained. The quantitative structure-activity relationship including bi-parametric, tri-parametric, tetra-parametric models of the title compounds was established by the multiple linear regression method. It is shown in the models that ΔE and log P were the key factors to affect the fungicidal activities against housefly larvae. The higher ΔE and the lower log P, the higher fungicidal activities.