Modeling Photo-oxidative Degradation of Aromatics in Water. Optimization Study Using Response Surface and Structural Relationship Approaches
| Autor: | Šime Ukić, Tomislav Bolanča, Mirjana Novak Stankov, Daria Juretic, Marko Rogošić, Hrvoje Kušić, Ana Loncaric Bozic, Marina Smidt |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
Pollutant
Quantitative structure–activity relationship Chemistry General Chemical Engineering Kinetics Experimental data General Chemistry Factorial experiment Quadratic function Industrial and Manufacturing Engineering wastewater aromatics photooxidation optimization response surface modeling structural-relationship modeling Organic chemistry Degradation (geology) Response surface methodology Biological system |
| Zdroj: | Industrial & Engineering Chemistry Research. 54:5427-5441 |
| ISSN: | 1520-5045 0888-5885 |
| DOI: | 10.1021/acs.iecr.5b00588 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|