QSAR Studies on Herbicidal Activities of Sulfonylurea Compounds

Chem. J. Chinese Universities

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QSAR Studies on Herbicidal Activities of Sulfonylurea Compounds

LI Ji-Lai¹, HANG Ye-Chao², GENG Cai-Yun¹, HUANG Xu-Ri¹, LI Fang-Shi², SUN Chia-Chung¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
2. College of Science, Nanjing University of Technology, Nanjing 210009, China

Received:2006-03-27 Revised:1900-01-01 Online:2007-03-10 Published:2007-03-10
Contact: HUANG Xu-Ri

Abstract

Abstract: Using the density functional theory method, the theoretical quantum chemical descriptors of twenty-three sulfonylurea compounds were calculated at B3LYP/6-31G(d) theoretical level. Described by the descriptors from eighteen compounds and optimized by multiple regression, a new QSAR model was established to correlate the herbicidal activity(R=0.96, r²_adj=0.88, F=26.26, q²=0.71, p<0.01, SE=0.36). To obtain new products with a higher herbicidal activity, it is suggested that it is feasible to increase the electron density of the 13th nitrogen atom and to increase the hydrophilicity of the substituents in benzene and pyrimidine. Those predictions are in good agreement with the results obtained from 3D-QSAR method. The present study may be helpful for probing the mechanism of herbicidal activities and understanding the herbicidal chemistry in-depth study in the future.

Key words: Sulfonylurea compound, Herbicidal activity, Density function theory, QSAR

CLC Number:

O641

TrendMD:

LI Ji-Lai¹, HANG Ye-Chao², GENG Cai-Yun¹, HUANG Xu-Ri¹, LI Fang-Shi², SUN Chia-Chung¹. QSAR Studies on Herbicidal Activities of Sulfonylurea Compounds[J]. Chem. J. Chinese Universities, doi: .

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QSAR Studies on Herbicidal Activities of Sulfonylurea Compounds

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