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

• 作 者: 韩香云 石佳奇 郑清 张玉国 张磊
• 机 构: School of Environmental Science and Engineering, Yancheng Institute of Technology,
• 出 处: 结构化学
• 发表日期: 2012年12期
• 关键词: biodegradation thermodynamic fairly substituent steric aligned utilized hydropho

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.

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, the 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 substantially to affect the biodegradation of these compounds by analysis of the 2D and 3D models.