engleski

Modeling photo-oxidative degradation of aromatics in water. Optimization study using response surface and structural relationship approaches

The study was aimed at combined modeling performance applying response surface methodology (RSM) and quantitative structure-property relationship (QSPR) approaches to simulate photooxidative degradation of aromatics. 30 single-benzene ring compounds were treated by UV/H2O2 according to the set experimental conditions using 32 full factorial design (FFD). The experimental data showed that aromatics conversion obey first-order kinetics ; degradation rates (kobs) were calculated for each pollutant treated at experimental points according to FFD. Using kobs, quadratic polynomial equation (QPE) was derived for each pollutant describing its degradation. The coefficients pertaining to each term in QPEs were used as responses in QSPR modeling to establish their dependence on the structural features of studied aromatics. The QSPR models were verified internally and externally, yielding satisfactory accuracy in both cases. The hypothesis on structural dependence of RSM model coefficients is confirmed, yielding powerful tool for the optimization and control of photooxidative treatment of aromatics.

wastewater ; aromatics ; photooxidation ; optimization ; response surface modeling ; structural-relationship modeling

nije evidentirano