2D-and 3D-QSBR Study on the Relationship between the Structure and Biodegradation Property of Sulfonylurea Herbicides  

作　　者：韩香云 石佳奇 郑清 张玉国 张磊 

机构地区：[1]School of Environmental Science and Engineering, Yancheng Institute of Technology

出　　处：《Chinese Journal of Structural Chemistry》2012年第12期1693-1700,共8页结构化学（英文）

摘　　要：Using DFT method, 10 sulfonylurea herbicides were computed at the B3LYP/6- 31G＊ level. Based on linear solvation energy theory, the corresponding linear solvation energy relationship （LSER） equation （R2 -- 0.759） to the half-life time （T1/2） of biodegradation was obtained with the structural and thermodynamic parameters as theoretical descriptors. Furthermore, CoMSIA method was also applied to establish 3D models which reveal the fields influencing these properties. The relationship between the properties and the structure was obtained. And the related coefficient of the model is 0.952. Results showed the electronic property is important to affect the biodegradation of these compounds by analysis of the 2D and 3D models.Using DFT method, 10 sulfonylurea herbicides were computed at the B3LYP/6- 31G＊ level. Based on linear solvation energy theory, the corresponding linear solvation energy relationship （LSER） equation （R2 -- 0.759） to the half-life time （T1/2） of biodegradation was obtained with the structural and thermodynamic parameters as theoretical descriptors. Furthermore, CoMSIA method was also applied to establish 3D models which reveal the fields influencing these properties. The relationship between the properties and the structure was obtained. And the related coefficient of the model is 0.952. Results showed the electronic property is important to affect the biodegradation of these compounds by analysis of the 2D and 3D models.

关 键 词：sulfonylurea herbicide BIODEGRADATION DFT method COMSIA 

分 类 号：TQ457.1[化学工程—农药化工]