Citation: HAN Xiang-Yun, SHI Jia-Qi, CHEN Tian-Ming. 2D- and 3D-QSBR Studies on the Relationship between Structure and Biodegradability of Phthalates[J]. Chinese Journal of Structural Chemistry, ;2014, 33(8): 1109-1116. shu

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

a.
a. School of Environmental Science and Engineering, Yancheng Institute of Technology, Yancheng 224051, China;
b.
b. School of the Environment, Nanjing University, Nanjing 210023, China

Corresponding author: HAN Xiang-Yun,
Received Date: 16 January 2014
Available Online: 17 April 2014

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 (K_b) and half-life time (t_1/2) 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.
- phthalates,
- biodegradability,
- density functional theory,
- comparative molecular field analysis
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