2D-and 3D-QSBR Studies on the Relationship between Structure and Biodegradability of Phthalates  

作　　者：韩香云 石佳奇 陈天明 

机构地区：[1]School of Environmental Science and Engineering, Yancheng Institute of Technology [2]School of the Environment, Nanjing University

出　　处：《Chinese Journal of Structural Chemistry》2014年第8期1109-1116,共8页结构化学（英文）

摘　　要：Nine phthalates were calculated at the B3LYP/6-311G＊＊ level using DFT method. The corresponding linear relationship equations （R2 were 0.853 and 0.936 respectively） for the biodegradation rate （Kb） and half-life time （h/2） of biodegradation were obtained with the structural parameters as theoretical descriptors. Furthermore, CoMFA method was also applied to establish 3D models which revealed the fields influencing these properties. The relationship between the properties and the structure was obtained. The correlation coefficients of the models were 0.992 and 0.999, respectively. Analyses of 2D and 3D models demonstrated that the molecular volume was an important factor affecting the biodegradability of these compounds.Nine phthalates were calculated at the B3LYP/6-311G＊＊ level using DFT method. The corresponding linear relationship equations （R2 were 0.853 and 0.936 respectively） for the biodegradation rate （Kb） and half-life time （h/2） of biodegradation were obtained with the structural parameters as theoretical descriptors. Furthermore, CoMFA method was also applied to establish 3D models which revealed the fields influencing these properties. The relationship between the properties and the structure was obtained. The correlation coefficients of the models were 0.992 and 0.999, respectively. Analyses of 2D and 3D models demonstrated that the molecular volume was an important factor affecting the biodegradability of these compounds.

关 键 词：PHTHALATES BIODEGRADABILITY density functional theory comparative molecular field analysis 

分 类 号：O625.523[理学—有机化学] O641[理学—化学]