QSPR study of the Henry's Law constant for hydrocarbons

Chemometrics and Intelligent Laboratory Systems

Volumn 91, Issue 2, 2008, Pages 133-140

  Duchowicz, Pablo R ^a   Garro, Juan C M ^b   Castro, Eduardo A ^a  

^a INSTITUTO DE INVESTIGACIONES FISICOQUÍMICAS TEÓRICAS Y APLICADAS INIFTA   (Argentina)

^b UNIVERSIDAD NACIONAL DE SAN LUIS   (Argentina)

Author keywords

Henry's Law constant; Molecular descriptors; Multivariable regression analysis; QSPR theory; Replacement method

Indexed keywords

HYDROCARBON;

ARTICLE; CALIBRATION; CHEMICAL STRUCTURE; CONSTANTS AND COEFFICIENTS; LINEAR REGRESSION ANALYSIS; PARTITION COEFFICIENT; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION;

EID: 41149116005     PISSN: 01697439     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemolab.2007.10.005     Document Type: Article

References (33)

1. Brennan R.A., Nirmalakhandan N., and Speece R.E. Water Res. 32 (1998) 1901-1911
2. Altschuh J., Bruggemann R., Santl H., Eichinger G., and Piringer O.G. Chemosphere 39 (1999) 1871-1887
3. Schreitmuller J., and Ballschmiter K. Environ. Sci. Technol. 29 (1995) 207-215
4. Staudinger J., and Roberts P.V. Crit. Rev. Environ. Sci. Technol. 26 (1996) 205-297
5. Lin S.T., and Sandler S.I. Chem. Eng. Sci. 57 (2002) 2727-2733
6. Hansch C., and Leo A. Exploring QSAR. Fundamentals and Applications in Chemistry and Biology (1995), American Chemical Society, Washington, D.C.
7. Modarresi H., Modarress H., and Dearden J.C. SAR QSAR Environ. Res. 16 (2005) 461-482
8. Dragon 5.0 Evaluation Version, http://www.disat.unimib.it/chm.
9. Draper N.R., and Smith H. Applied Regression Analysis (1981), John Wiley&Sons, New York
10. Duchowicz P.R., Castro E.A., Fernández F.M., and González M.P. Chem. Phys. Lett. 412 (2005) 376-380
11. Duchowicz P.R., Castro E.A., and Fernández F.M. MATCH Commun. Math. Comput. Chem. 55 (2006) 179-192
12. Duchowicz P.R., Fernández M., Caballero J., Castro E.A., and Fernández F.M. Bioorg. Med. Chem. 16 (2006) 5876-5889
13. Helguera A.M., Duchowicz P.R., Pérez M.A.C., Castro E.A., Cordeiro M.N.D.S., and González M.P. Chemometr. Intell. Lab. Syst. 81 (2006) 180-187
14. Hyperchem 6.03 (Hypercube), http://www.hyper.com.
15. Todeschini R., and Consonni V. Handbook of Molecular Descriptors (2000), Wiley VCH, Weinheim (Germany)
16. Derive 5.0, http://education.ti.com/us/product/software/derive/features.
17. Maple 7.0, http://www.maplesoft.com.
18. So S.S., and Karplus M. J. Med. Chem. 39 (1996) 1521-1530
19. Akaike H. In: Petrov B.N., and Csáki F. (Eds). Information Theory and Extension of the Maximum Likelihood Principle (1973), Akademiai Kiado, Budapest 267-281
20. Akaike H. IEEE Trans. Automat. Contr. AC-19 (1974) 716-723
21. Kubinyi H. Quant. Struct.-Act. Relatsh. 13 (1994) 393-401
22. Kubinyi H. Quant. Struct.-Act. Relatsh. 13 (1994) 285-294
23. Hawkins D.M., Basak S.C., and Mills D. J. Chem. Inf. Model. 43 (2003) 579-586
24. Randic M. J. Chem. Inf. Model. 31 (1991) 311-320
25. Randic M. New J. Chem. 15 (1991) 517-525
26. Klein D.J., Randic M., Babic D., Lucic B., Nikolic S., and Trinajstic N. Int. J. Quant. Chem. 63 (1991) 215-222
27. Randic M. Croat. Chem. Acta 66 (1993) 289-312
28. Randic M., and Pompe M. J. Chem. Inf. Model. 41 (2001) 631-638
29. Trinajstic N. Chemical Graph Theory (1992), CRC Press, Boca Raton (FL)
30. Moreau G., and Broto P. Nouv. J. Chim. 4 (1980) 359-360
31. Moreau G., and Broto P. Nouv. J. Chim. 4 (1980) 757-764
32. Burden F.R. J. Chem. Inf. Model. 29 (1989) 225-260
33. Consonni V.T., Todeschini R., and Pavan M. J. Chem. Inf. Model. 42 (2002) 693-705