Structural and thermodynamic parameters of 16 chloro-phenol compounds in water solution were calculated and fully optimized by using Onsager model in self-consistent reaction field(SCRF) based on the B3LYP/6-311G** level.These quantum chemical parameters were used as theoretical descriptors to correlate with the experimental biodegradation rate constant(Kb) of 16 compounds by stepwise multiple linear regression.As a result,a three-parameter model including molecular average polarizability(α),entropy(Sθ),and molar heat capacity at constant volume(CVθ) were established for Kb prediction,which was proposed with correlation coefficient R2 = 0.894.α exhibits the most significant effect on Kb.Variance analysis and standard t-value test were applied to validate the model.As expected,this model exhibits good robustness and prediction ability,which can be used in Kb prediction of analogs.
