The QSPR (quantitative structure–property relationship) study about the anaerobic biodegradation of chlorophenols

Abstract

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 (log K) 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 log K values. Increasing energy of the lowest unoccupied molecular orbital ( E lumo) values of the CPs lead to decreasing log K values, and CPs with large absolute hardness values tended to have big log K values.