QSAR Study Of Aromatic Compounds Derivatives With-SO₂

QSAR/QSPR (Quantitive-Structure Activities Relationship/ Quantitive-Structure Properties Relationship) study has been effectively used to screen and evaluate large classes of chemicals'activities and properties. It can evaluate and predict the chemicals'fatalness in the lack of experimental data. The important thing to the study is the establish of the model, which is composed by several descriptors and gives the prediction. The descriptors descript the structural information of the molecules in some way and can reveal the mechanism of the activities and properties. So the selection of descriptors is most important in the study.It is an important way in QSAR/QSPR study of organic chemicals that the parameters of molecular structure, such as Molecule Orbit Energy, Atomic Charge Density, Polarizability and Molecule Net Charge, are calculated in quantum chemistry method. Recently, calculate ability of computer was improved quickly; calculation by DFT (Density Function Theory) method has been used more and more in quantum chemical study. To other methods, such as ab initio, result from this method is better at same basic set level. Thus, DFT method was taken in the paper.There are two parts in this paper, acute toxicity QSAR study of phenylsulfonyl carboxylate compounds and herbicidal activities QSAR study of sulfonylurea compounds.1. Phenylsulfonyl carboxylate compounds which was used widely in pesticide synthesize, petroleum industry and metallurgy was study. 56 phenylsulfonyl carboxylate compounds was calculated and the quantum chemical parameters were obtained. According to the model presented before, new descriptor, which is Atomic Charge of Molecule Skeleton, was added to the model and a new and...