The QSPR (quantitative structure-property relationship) study about the anaerobic biodegradation of chlorophenols.
In this study, based on quantum chemical and physicochemical descriptors, by the use of partial least squares analysis, a good prediction quantitative structure-property relationship for the disappearance rate constant (logK) of chlorophenols (CPs) in the anaerobic culture was obtained. It was found that the resonance energy of the two-center term (J), which described the character of the weakest carbon-chlorine bond, played an important role in the reductive chlorine processes, the greater the sizes of CPs molecules, the higher the logK values. Increasing energy of the lowest unoccupied molecular orbital (E(lumo)) values of the CPs lead to decreasing logK values, and CPs with large absolute hardness values tended to have big logK values.
Dai
Youzhi
Y
Department of Environmental Engineering, Xiangtan University, Xiangtan 411105, People's Republic of China. daiyzh@xtu.edu.cn
Yang
Dasen
D
Zhu
Fei
F
Wu
Lanyan
L
Yang
Xiangzheng
X
Li
Jianhua
J
D000693:Anaerobiosis; D002733:Chlorophenols / Q000378:metabolism*; D021281:Quantitative Structure-Activity Relationship
D002733:Chlorophenols