Modeling adsorption of organic compounds on activated carbon using ETA indices

Chemical Engineering Science

Volumn 104, Issue , 2013, Pages 427-438

  Ray, Supratim ^a,c   Roy, Kunal ^b  

^a Dr B C Roy College of Pharmacy and Allied Health Sciences   (India)

^b JADAVPUR UNIVERSITY   (India)

^c UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Adsorption; Computation; Computational chemistry; ETA; Mathematical modeling; QSPR

Indexed keywords

EID: 84885773904     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2013.09.018     Document Type: Article

References (46)

1. Bansal R.C., Donnet J., Stoeckli H.F. Active Carbon 1988, Marcel Dekker, New York.
2. Balci B., Keskinkan O., Avci M. Use of BDST and an ANN model for prediction of dye adsorption efficiency of Eucalyptus camaldulensis barks in fixed-bed system. Expert System with Applications, 2011, 38:949-956.
3. 2 parameter for QSAR validation. Journal of Chemical Information and Modeling 2009, 49:1669-1678.
4. Cerius2 version 4.8 is a product of Accelrys, Inc., San Diego, USA, http://www.accelrys.com/cerius2.
5. DRAGON version 6.0 software is offered by TALETE SRL, Italy; the software available from: http://www.talete.mi.it/products/dragon_description.htm.
6. Easton J.R. The dye maker's view. Colour in Dyehouse Effluent 1995, 9-21. Society of Dyers and Coloursit, Oxford, England. P. Cooper (Ed.).
7. Fan Y., Shi L.M., Kohn K.W., Pommier Y., Weinstein J.N. Quantitative structure-antitumor activity relationships of camptothecin analogs: cluster analysis and genetic algorithm-based studies. Journal of Medicinal Chemistry 2001, 44:3254-3263.
8. 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.
9. Figueiredo J.L., Pereira M.F.R., Freitas M.M.A., Órfão J.J.M. Modification of the surface chemistry of activated carbons. Carbon 1999, 37:1379-1389.
10. 2. Journal of Molecular Graphics and Modeling 2002, 20:269-276.
11. Gasteiger J, Marsili M A new model for calculating atomic charges in molecules. Tetrahedron Letters 1978, 19:3181-3184.
12. Giraudet S., Pre P., Tezel H., Le Cloirec P. Estimation of adsorption energies using physical characteristics of activated carbons and VOCs' molecular properties. Carbon 2006, 44:1873-1883.
13. Gregg S.J., Singh K.S.W. Adsorption, Surface Area and Porosity 1982, Academic Press, London.
14. Hawkins D.M. The problem of overfitting. Journal of Chemical Information and Computer Science 2004, 44:1-12.
15. Haghseresht F., Nouri S., Finnerty J.J., Lu G.Q. Effects of surface chemistry on aromatic compound adsorption from dilute aqueous solutions by activated carbon. The Journal of Physical Chemistry B 2002, 106:10935-10943.
16. Karanfil T., Kilduff J.E. Role of granular activated carbon surface chemistry on the adsorption of organic compounds. 1. Priority pollutants. Environmental Science & Technology 1999, 33:3217-3224.
17. Lei B., Ma Y., Li J., Liu H., Yao X., Gramatica P. Prediction of the adsorption capability onto activated carbon of a large data set of chemicals by local lazy regression method. Atmospheric Environment 2010, 44:2954-2960.
18. Le Leuch L.M., Bandosz T.J. The role of water and surface acidity on the reactive adsorption of ammonia on modified activated carbons. Carbon 2007, 45:568-578.
19. MacQueen, J.B., 1967. Some Methods for classification and Analysis of Multivariate Observations. In: Proceedings of 5-th Berkeley Symposium on Mathematical Statistics and Probability, Berkeley, University of California Press, vol. 1, pp. 281-297.
20. MINITAB version 14 is statistical software of Minitab Inc, USA, http://www.minitab.com〉.
21. Mohan D., Pittman C.U. Activated carbons and low cost adsorbents for remediation of tri- and hexavalent chromium from water. Journal of Hazardous Materials 2006, B137:762-811.
22. Moreno-Castilla C., Rivera-Utrilla J., López-Ramón M.V., Carrasco- Marín F. Adsorption of some substituted phenols on activated carbons from a bituminous coal. Carbon 1995, 33:845-851.
23. Mohan D., Singh K.P. Granular activated carbon. Water Encyclopedia: Domestic, Municipal, and Industrial Water Supply and Waste Disposal 2005, 106-115. John Wiley & Sons, New York. J. Lehr, J. Keeley, J. Lehr (Eds.).
24. Nouri S., Haghseresht F. Adsorption of dissociating aromatic compounds by activated carbon: effects of ionization of the adsorption capacity. Adsorption Science & Technology 2002, 20:417-432.
25. Nriagu J.O., Pacyna J.M. Quantitative assessment of worldwide contamination of air, water and soils by trace metals. Nature 1988, 333:134-139.
26. 2 metrics for validation of QSPR models dataset. Chemometrics and Intelligent Laboratory System 2011, 107:194-205.
27. Pollard S.J.T., Fowler G.D., Sollars C.J., Perry R. Lowcost adsorbents for waste and wastewater treatment: a review. Science of the Total Environment 1992, 116:31-52.
28. Pal D.K., Sengupta C., De A.U. A new topochemical descriptors (TAU) in molecular connectivity concept: part I-aliphatic compounds. Indian Journal of Chemistry 1988, 27B:734-739.
29. Pal D.K., Sengupta C., De A.U. Introduction of a novel topochemical index and exploitation of group connectivity concept to achieve predictibility in QSAR and RDD. Indian Journal of Chemistry 1989, 28B:261-267.
30. Radovic L.R., Moreno-Castilla C., Rivera-Utrilla J. Carbon materials as adsorbents in aqueous solutions. Chemistry and Physics of Carbon 2000, vol. 27. Marcel Dekker, Inc., New York.
31. Roy K., Das R.N. On some novel extended topochemical atom (ETA) parameters for effective encoding of chemical information and modeling of fundamental physicochemical properties. SAR and QSAR in Environmental Research 2011, 22:451-472.
32. Roy K., Ghosh G. Introduction of Extended Topochemical Atom (ETA) Indices in the Valence Electron Mobile (VEM) environment as tools for QSAR/QSPR studies. Internet Electronic Journal of Molecular Design 2003, 2:599-620.
33. Roy P.P., Roy K. On some aspects of variable selection for partial least squares regression models. QSAR and Combinatorial Science 2008, 27:302-313.
34. Radovic L.R., Silva I.F., Ume J.I., Menéndez J.A., Leony Leon C.A., Scaroni A.W. An experimental and theoretical study of the adsorption of aromatics possessing electron-withdrawing and electron-donating functional groups by chemically modified activated carbons. Carbon 1997, 35:1339-1348.
35. STATISTICA version 7 is statistical software of Stat Soft Inc., http://www.statsoft.com.
36. Snedecor G.W., Cochran W.G. Statistical Methods 1967, Oxford & IBH Publishing Co. Pvt. Ltd., New Delhi.
37. Schuurmann G., Ebert R.U., Chen J., Wang B., Kuhne R. External validation and prediction employing the predictive squared correlation coefficient-test set activity mean vs training set activity mean. Journal of Chemical Information and Modeling 2008, 48:2140-2145.
38. Service R.F. Material scientists look to a data-intensive future. Science 2012, 335:1434-1435.
39. UMETRICS SIMCA-P 10.0, info@umetrics.com: , Umea, Sweden, 2002. http://www.umetrics.com.
40. Villacañas F., Pereira M.F.R., Órfão J.J.M., Figueiredo J.L. Adsorption of simple aromatic compounds on activated carbons. Journal of Colloid and Interface Science 2006, 293:128-136.
41. Wold S. PLS for multivariate linear modeling. Chemometric Methods in Molecular Design (Methods and Principles in Medicinal Chemistry) 1995, 195-218. Weinheim-VCH, New York. H. Van de Waterbeemd (Ed.).
42. Wold S., Eriksson L. Validation tools. Chemometric Methods in Molecular Design (Methods and Principles in Medicinal Chemistry) 1995, 312-317. Weinheim-VCH, New York. H. van de Waterbeemd (Ed.).
43. Wold S., Sjostrom M., Eriksson L. PLS-regression: a basic tool of chemometrics. Chemometrics and Intelligence Laboratory System 2001, 58:109-130.
44. Yap C.W. PaDEL-Descriptor: an open source software to calculate molecular descriptors and fingerprints. Journal of Computational Chemistry 2011, 32:1466-1474.
45. Yaws C.L. Yaws' Handbook of Thermodynamic and Physical Properties of Chemical Compounds: Physical, Thermodynamic and Transport Properties of 5000 Organic Chemicals Compounds 2003-2004, Lamar University, Beaumount, Texas, Norwich, New York.
46. Zhang K., Cheung W.H., Valix M. Roles of physical and chemical properties of activated carbon in the adsorption of lead ions. Chemosphere 2005, 60:1129-1140.