QSAR models for the removal of organic micropollutants in four different river water matrices

Chemosphere

Volumn 87, Issue 2, 2012, Pages 144-150

  Sudhakaran, Sairam ^a   Calvin, James ^a,b   Amy, Gary L ^a  

^a KING ABDULLAH UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Saudi Arabia)

^b TEXAS A AND M UNIVERSITY   (United States)

Author keywords

Advanced oxidation process (AOP); Molecular descriptors; PPCPs; QSAR; Quantum chemical; Validation

Indexed keywords

ALKALINITY; ATOMS; ELECTRON AFFINITY; LINEAR REGRESSION; MATRIX ALGEBRA; MOLECULAR GRAPHICS; MOLECULAR ORBITALS; MOLECULAR OXYGEN; OZONE; OZONE WATER TREATMENT; OZONIZATION; RIVERS; WATER QUALITY;

ADVANCED OXIDATION PROCESS; MOLECULAR DESCRIPTORS; PPCPS; QSAR; QUANTUM CHEMICAL; VALIDATION;

COMPUTATIONAL CHEMISTRY;

CARBON; HALOGEN; ORGANIC MATTER; ORGANIC MICROPOLLUTANT; OXYGEN; PESTICIDE; RIVER WATER; SURFACE WATER; UNCLASSIFIED DRUG;

ALKALINITY; ARTIFICIAL NEURAL NETWORK; DISSOLVED ORGANIC CARBON; MODEL VALIDATION; MULTIPLE REGRESSION; NUMERICAL MODEL; ORGANIC POLLUTANT; OXIDATION; OZONE; PESTICIDE; PH; PHYSICOCHEMICAL PROPERTY; POLLUTANT REMOVAL; QUANTUM MECHANICS; RIVER WATER; SOLVENT; SURFACE AREA; WATER QUALITY; WATER TREATMENT;

ALKALINITY; ARTICLE; ATOM; EXTERNAL VALIDITY; INTERNAL VALIDITY; OXIDATION; OZONATION; PH; PHYSICAL CHEMISTRY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RIVER; STATISTICAL MODEL; UNITED STATES; WASTE COMPONENT REMOVAL; WATER POLLUTANT; WATER QUALITY;

COLORADO RIVER [NORTH AMERICA]; NEW JERSEY; OHIO RIVER; PASSAIC RIVER; SUWANNEE RIVER; UNITED STATES;

EID: 84857108327     PISSN: 00456535     EISSN: 18791298     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2011.12.006     Document Type: Article

References (32)

1. Boyd G.R., Reemtsma H., et al. Pharmaceuticals and personal care products (PPCPs) in surface and treated waters of Louisiana, USA and Ontario, Canada. The Science of the Total Environment 2003, 311(1-3):135-149.
2. Carballa M., Omil F., et al. Fate of pharmaceutical and personal care products (PPCPs) during anaerobic digestion of sewage sludge. Water Research 2007, 41(10):2139-2150.
3. de Ridder D.J., Villacorte L., et al. Modeling equilibrium adsorption of organic micropollutants onto activated carbon. Water Research 2010, 44(10):3077-3086.
4. Efron B., Tibshirani R. An Introduction to the Bootstrap 1993, Springer.
5. Eriksson L., Jaworska J., et al. Methods for reliability and uncertainty assessment and for applicability evaluations of classification-and regression-based QSARs. Environmental Health Perspectives 2003, 111(10):1361.
6. Gramatica P. Principles of QSAR models validation: internal and external. QSAR & Combinatorial Science 2007, 26(5):694-701.
7. Karelson M., Lobanov V., et al. Quantum-chemical descriptors in QSAR/QSPR studies. Chemical Reviews 1996, 96(3):1027-1044.
8. Karelson M., Lobanov V.S., et al. Quantum-chemical descriptors in QSAR/QSPR studies. Chemical reviews 1996, 96(3):1027-1044.
9. Kosma C.I., Lambropoulou D.A., et al. Occurrence and removal of PPCPs in municipal and hospital wastewaters in Greece. Journal of Hazardous Materials 2010, 179(1-3):804-817.
10. Kusic H., Rasulev B., et al. Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: a QSAR study. Chemosphere 2009, 75(8):1128-1134.
11. Lapen D.R., Topp E., et al. Pharmaceutical and personal care products in tile drainage following land application of municipal biosolids. Science of the Total Environment 2008, 399(1-3):50-65.
12. Lei H., Snyder S.A. 3D QSPR models for the removal of trace organic contaminants by ozone and free chlorine. Water Research 2007, 41(18):4051-4060.
13. McClellan K., Halden R.U. Pharmaceuticals and personal care products in archived US biosolids from the 2001 EPA national sewage sludge survey. Water Research 2010, 44(2):658-668.
14. Oberg T. A QSAR for the hydroxyl radical reaction rate constant: validation, domain of application, and prediction. Atmospheric Environment 2005, 39(12):2189-2200.
15. Ott L., Longnecker M. An Introduction to Statistical Methods and Data Analysis 2008, Duxbury Press.
16. Peng X., Yu Y., et al. Occurrence of steroid estrogens, endocrine-disrupting phenols, and acid pharmaceutical residues in urban riverine water of the Pearl River Delta, South China. Science of the Total Environment 2008, 397(1-3):158-166.
17. Peterson C., Soderberg B. Artificial Neural Networks 1993, Blackwell, Scientific Publications, Oxford.
18. Pompe M., Veber M. Prediction of rate constants for the reaction of O3 with different organic compounds. Atmospheric Environment 2001, 35(22):3781-3788.
19. Rahman M.F., Yanful E.K., et al. Occurrences of endocrine disrupting compounds and pharmaceuticals in the aquatic environment and their removal from drinking water: challenges in the context of the developing world. Desalination 2009, 248(1-3):578-585.
20. Rauk A. Orbital interaction theory of organic chemistry 2001, John Wiley and Sons.
21. Redding A.M., Cannon F.S., et al. A QSAR-like analysis of the adsorption of endocrine disrupting compounds, pharmaceuticals, and personal care products on modified activated carbons. Water Research 2009, 43(15):3849-3861.
22. Richardson B.J., Lam P.K.S., et al. Emerging chemicals of concern: pharmaceuticals and personal care products (PPCPs) in Asia, with particular reference to Southern China. Marine Pollution Bulletin 2005, 50(9):913-920.
23. Sabljic A. QSAR models for estimating properties of persistent organic pollutants required in evaluation of their environmental fate and risk. Chemosphere 2001, 43(3):363-375.
24. Shiyun Z., Xuesong Z., et al. Ozonation of naphthalene sulfonic acids in aqueous solutions: part II - relationships of their COD, TOC removal and the frontier orbital energies. Water Research 2003, 37(5):1185-1191.
25. Snyder, S.A., Wert, E.C., et al. (2008). Removal of EDCs and pharmaceuticals in drinking and reuse treatment processes.
26. Vogel F., Harf J., et al. The mean oxidation number of carbon (MOC) - a useful concept for describing oxidation processes. Water Research 2000, 34(10):2689-2702.
27. Von Gunten U. Ozonation of drinking water: part I. Oxidation kinetics and product formation. Water Research 2003, 37(7):1443-1467.
28. Wang Y., Chen J., et al. Predicting rate constants of hydroxyl radical reactions with organic pollutants: algorithm, validation, applicability domain, and mechanistic interpretation. Atmospheric Environment 2009, 43(5):1131-1135.
29. Yan C., Chen J., et al. Linear free energy relationships on rate constants for the gas-phase reactions of hydroxyl radicals with PAHs and PCDD/Fs. Chemosphere 2005, 61(10):1523-1528.
30. Yangali-Quintanilla V., Verliefde A., et al. Artificial neural network models based on QSAR for predicting rejection of neutral organic compounds by polyamide nanofiltration and reverse osmosis membranes. Journal of Membrane Science 2009, 342(1-2):251-262.
31. Yangali-Quintanilla V., Sadmani A., et al. A QSAR model for predicting rejection of emerging contaminants (pharmaceuticals, endocrine disruptors) by nanofiltration membranes. Water Research 2010, 44(2):373-384.
32. Yoon Y., Ryu J., et al. Occurrence of endocrine disrupting compounds, pharmaceuticals, and personal care products in the Han River (Seoul, South Korea). Science of The Total Environment 2010, 408(3):636-643.