Modeling equilibrium adsorption of organic micropollutants onto activated carbon

Water Research

Volumn 44, Issue 10, 2010, Pages 3077-3086

  de Ridder, D J ^a   Villacorte, L ^b   Verliefde, A R D ^a,c,d   Verberk, J Q J C ^a   Heijman, S G J ^a   Amy, G L ^a,b,e   van Dijk, J C ^a  

^a DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b UNESCO IHE INSTITUTE FOR WATER EDUCATION   (Netherlands)

^c UNIVERSITY OF NEW SOUTH WALES   (Australia)

^d KWR WATERCYCLE RESEARCH INSTITUTE   (Netherlands)

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

Author keywords

Activated carbon; Binning; QSAR

Indexed keywords

ADSORPTION; COMPUTATIONAL CHEMISTRY; ORGANIC CARBON;

ADSORPTION MECHANISM; AROMATICITIES; BINNING; DONOR/ACCEPTOR; EQUILIBRIUM ADSORPTION; H-BONDS; ORGANIC MICROPOLLUTANTS; POLARIZABILITIES; QSAR; SOLUTE PROPERTIES;

ACTIVATED CARBON;

ACTIVATED CARBON;

ACTIVATED CARBON; ADSORPTION; HYDROPHOBICITY; MODELING; MULTIVARIATE ANALYSIS; ORGANIC POLLUTANT;

ADSORPTION KINETICS; ARTICLE; MULTIVARIATE LOGISTIC REGRESSION ANALYSIS; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SOLUTE; STATISTICAL MODEL; WATER POLLUTANT; WATER TREATMENT;

EID: 77952545029     PISSN: 00431354     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.watres.2010.02.034     Document Type: Article

References (36)

1. Bjelopavlic M., Newcombe G., Hayes R. Adsorption of NOM on activated carbon: effect of surface charge, ionic strength, and pore volume distribution. Journal of Colloid and Interface Science 1999, 210:271-280.
2. Blum D.J.W., Suffet I.H., Duguet J.P. Quantitative structure-activity relationship using molecular connectivity for the activated carbon adsorption of organic chemicals in water. Water Research 1994, 28(3):687-699.
3. Brasquet C., Le Cloirec P. QSAR for organics adsorption onto activated carbon in water: what about the use of neural networks. Water Research 1999, 33(17):3603-3608.
4. Calvet R. Adsorption of organic chemicals in soils. Environmental Health Perspectives 1989, 83:145-177.
5. Chen W., Duan L., Zhu D. Adsorption of polar and nonpolar organic chemicals to carbon nanotubes. Environmental Science and Technology 2007, 41(24):8295-8300.
6. Chiou C.T. A physical concept of soil-water equilibria for nonionic organic compounds. Science 1979, 106:831-832.
7. Crittenden J.C., Sanongraj S., Bulloch J.L., Hand D.W., Rogers T.N., Speth T.F., Ulmer M. Correlation of aqueous-phase adsorption isotherms. Environmental Science and Technology 1999, 33:2926-2933.
8. Eriksson L., Jaworska J., Worth A.P., Cronin M.T.D., McDowell R.M., Gramatica P. Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs. Environmental health perspectives 2003, 111(10):1361-1375.
9. Franz M., Arafat H.A., Pinto N.G. Effect of chemical surface heterogeneity on the adsorption mechanism of dissolved aromatics on activated carbon. Carbon 2000, 38:1807-1819.
10. Gramatica P. Principles of QSAR models validation: internal and external. QSAR & Combinatorial Science 2007, 26(5):694-701.
11. Hu J.-J., Aizawa T., Magara Y. Evaluation of adsorbability of pesticides in water on powdered activated carbon using octanol-water partitioning coefficient. Water Science and Technology 1997, 35(7):219-226.
12. Iriarte-Velasco U., Alvarez-Uriarte J.I., Chimeno-Alanis N., Gonzalez-Velasco J.R. Natural organic matter adsorption onto granular activated carbons: implications in the molecular weight and disinfection byproducts formation. Industrial & Engineering Chemistry Research 2008, 47:7868-7876.
13. Kruhlak N.L., Contrera J.F., Benz R.D., Matthews E.J. Progress in QSAR toxicity screening of pharmaceutical impurities and other FDA regulated products. Advanced Drug Delivery Reviews 2007, 59:43-55.
14. Lei H., Snyder S.A. 3D QSPR models for the removal of trace organic contaminants by ozone and free chlorine. Water Research 2007, 41:4051-4060.
15. Li L., Quinlivan P.A., Knappe D.R.U. Effects of activated carbon surface chemistry and pore structure on the adsorption of organic contaminants from aqueous solution. Carbon 2002, 40:2085.
16. Li L., Quinlivan P.A., Knappe D.R.U. Predicting adsorption isotherms for aqueous organic micropollutants from activated carbon and pollutant properties. Environmental Science and Technology 2005, 39(9):3393-3400.
17. Luehrs D.C., Hickey J.P., Nilsen P.E., Godbole K.A., Rogers T.N. Linear solvation energy relationship of the limiting partition coefficient of organic solutes between water and activated carbon. Environmental Science and Technology 1996, 30:143-152.
18. Magnuson M.L., Speth T.F. Quantitative structure-property relationships for enhancing predictions of synthetic organic chemical removal from drinking water by granular activated carbon. Environmental Science and Technology 2005, 39:7706-7711.
19. McElroy J.A. Adsorption of Substituted Aromatic Compounds by Activated Carbon: a Mechanistic Approach to Quantitative Structure Activity Relationships 2005, University of Florida, Msc., p. 71.
20. Moreno-Castilla C. Adsorption of organic molecules from aqueous solutions on carbon materials. Carbon 2004, 42:83-94.
21. Nguyen T.H., Goss K.-U., Ball W.P. Polyparameter linear free energy relationships for estimating the equilibrium partition of organic compounds between water and the natural organic matter in soils and sediments. Environmental Science and Technology 2005, 39(4):913-924.
22. Pendleton P., Wong S.H., Schumann R., Levay G., Denoyel R., Rouquerol J. Properties of activated carbon controlling 2-methylisoborneol adsorption. Carbon 1997, 35:1141.
23. Quinlivan P.A., Li L., Knappe D.R.U. Effects of activated carbon characteristics on the simultaneous adsorption of aqueous organic micropollutants and natural organic matter. Water Research 2005, 39:1663-1673.
24. Schwarzenbach R.P., Escher B.I., Fenner K., Hofstetter T.B., Johnson C.A., Von Gunten U., Wehrli B. The challenge of micropollutants in aquatic systems. Science 2006, 313:1072-1077.
25. Environmental Organic Chemistry 2003, John Wiley & Sons. R.P. Schwarzenbach, P.M. Geschwend, D.M. Imboden (Eds.).
26. Shih Y.-H., Gschwend P.M. Evaluating activated carbon water sorption coefficients of organic compounds using a linear solvation energy relationship approach and sorbate chemical activities. Environmental Science and Technology 2009, 43(3):851-857.
27. Southworth G.R., Keller J.L. Hydrophobic sorption of polar organics by low organic carbon soils. Water, Air and Soil Pollution 1986, 28:239-248.
28. Speth T.F., Miltner R.J. Technical note: adsorption capacity of GAC for synthetic organics. Journal of AWWA 1990, 82(2):72-75.
29. Speth T.F., Miltner R.J. Technical note: adsorption capacity of GAC for synthetic organics. Journal of AWWA 1998, 90(4):171-174.
30. Strelko V., Malik D.J. Characterization and metal sorptive properties of oxidized active carbon. Journal of Colloid and Interface Science 2002, 250:213-220.
31. Verliefde A.R.D., Cornelissen E.R., Heijman S.G.J., Hoek E.M.V., Amy G.L., van der Bruggen B., van Dijk J.C. Influence of solute-membrane affinity on rejection of uncharged organic solutes by nanofiltration membranes. Environmental Science and Technology 2009, 43:2400-2406.
32. Villacanas F., Pereira M.F.R., Orfao J.J.M., Figueiredo J.L. Adsorption of simple aromatic compounds on activated carbons. Journal of Colloid and Interface Science 2005, 293:128-136.
33. Westerhoff P., Yoon Y., Snyder S., Wert E. Fate of endocrine-disruptor, pharmaceutical and personal care product chemicals during simulated drinking water treatment processes. Environmental Science and Technology 2005, 39:6649-6663.
34. Xu Y.-J., Gao H. Dimension related distance and its application in QSAR/QSPR model error estimation. QSAR & Combinatorial Science 2003, 22(4):422-429.
35. Yangali-Quintanilla V., Kim T.-U., Kennedy M., Amy G.L. Modeling of RO/NF membrane rejections of PhACs and organic compounds: a statistical analysis. Drinking Water Engineering and Science 2008, 1:7-15.
36. Zwiener C. Occurence and analysis of pharmaceuticals and their transformation products in drinking water treatment. Analytical and Bioanalytical Chemistry 2007, 287:1159-1162.