QSAR Models to Predict Effect of Concentration on the Adsorption of Phenolic Compounds onto XAD-4 and ZH-01
It is assumed that the experimental adsorption capacity of phenolic compounds onto resin depends upon the molecular properties as well as background concentration of the aquatic system. The utility of this concept has been demonstrated by incorporating concentration as a parameter in quantitative structure-activity relationship (QSAR). DFT-B3LYP method, with the basis set 6-311G **, was employed to calculate quantum mechanical and physicochemical descriptors of phenolic compounds. The logarithm of the adsorption capacity of phenolic compounds on XAD-4 and ZH-01 investigated from the static experiment along with the descriptors mentioned above were used to establish QSAR models. The variables were reduced using stepwise multiple regression method, and the statistical results indicated that the correlation coefficient in the multiple linear regression (MLR) and cross-validation using leave-one-out(LOO) were 0.966, 0.920, 0.905 and 0.797, respectively. To validate the predictive power of resulting models, external validation was performed with Qext2 values of 0.927 and 0.849, respectively. The developed models suggest that the adsorption mechanism of phenolic compounds onto XAD-4 and ZH-01 is different. Concentration, hydrophobic parameter are dominant factors governing the adsorption capacity of phenolic compounds onto XAD-4, while concentration and energy of the highest occupied molecular orbital are dominant factors controlling that of phenolic compounds on ZH-01. The consistency between experimental and predicted values indicates that the developed models can be used for estimating adsorption capacity of phenolic compounds onto XAD-4 and ZH-01.
Hexing Li, Qunjie Xu and Daquan Zhang
Y. L. Gu et al., "QSAR Models to Predict Effect of Concentration on the Adsorption of Phenolic Compounds onto XAD-4 and ZH-01", Advanced Materials Research, Vols. 356-360, pp. 340-344, 2012