Browse > Article
http://dx.doi.org/10.5012/bkcs.2003.24.12.1757

Interrelation of Retention Factor of Amino-Acids by QSPR and Linear Regression  

Lee, Seung-Ki (Center for Advanced Bioseparation Technology and Dept. of Chem. Eng., Inha University)
Polyakova, Yulia (Center for Advanced Bioseparation Technology and Dept. of Chem. Eng., Inha University)
Row, Kyung-Ho (Center for Advanced Bioseparation Technology and Dept. of Chem. Eng., Inha University)
Publication Information
Abstract
The interrelation between retention factors of several L-amino acids and their physico-chemical and structural properties can be determined in chromatographic research. In this paper we describe a predictor for retention factors with various properties of the L-amino acids. Eighteen L-amino acids are included in this study, and retention factors are measured experimentally by RP-HPLC. Binding energy ($E_b$), hydrophobicity (log P), molecular refractivity (MR), polarizability (${\alpha}$), total energy ($E_t$), water solubility (log S), connectivity index (${\chi}$) of different orders and Wiener index (w) are theoretically calculated. Relationships between these properties and retention factors are established, and their predictive and interpretive ability are evaluated. The equation of the relationship between retention factors and various descriptors of L-amino acids is suggested as linear and multiple linear form, and the correlation coefficients estimated are relatively higher than 0.90.
Keywords
Amino-acids; QSPR; Linear regression;
Citations & Related Records

Times Cited By Web Of Science : 12  (Related Records In Web of Science)
Times Cited By SCOPUS : 12
연도 인용수 순위
1 Wang, Y. H.; Wong, P. K. Chemosphere 2003, 50, 499.   DOI   ScienceOn
2 Dai, J.; Jin, L.; Yao, S.; Wang, L. Chemosphere 2001, 42, 899.   DOI   ScienceOn
3 Martin-Biosca, Y.; Molero-Monfort, M.; Sandaro, S. Quant. Struct.-Act. Relat. 2000, 19, 247.   DOI   ScienceOn
4 Brukert, U.; Allinger, N. L. Molecular Mechanics; ACS Monograph, American Chemical Society: Washington, 1982.
5 Le Fevre, R. J. W. Molecular Refractivity and Polarizability, in Advances in Physical Organic; Academic Press: London and New York, 1965.
6 Hansch, C.; Leo, A. Substituent Constants for Correlation Analysis in Chemistry and Biology; Wiley: New York, 1979.
7 Kier, L. B.; Hall, L. H. Quant. Struct.-Act. Relat. 1989, 10, 134.   DOI
8 de Mello Castanho Amboni, R. D.; da Silva Junkes, B.; Yunes, R. A.; Heinzen, V. E. F. Theochem. 2002, 586, 71.   DOI   ScienceOn
9 Lambert, W. J. J. Chromatogr. A 1993, 656, 469.   DOI   ScienceOn
10 Hansch, C.; Leo A. Exploring QSAR-Fundamentals and Applications in Chemistry and Biology; American Chemical Society: Washington, DC, 1995.
11 Gold, V. Chemistry; Academic Press: London and New York, 1965; Vol. 3.
12 Randyc, M. J. Am. Chem. Soc. 1975, 97, 6609.   DOI
13 Ferreira, M. M. C. Chemosphere 2001, 44, 125.   DOI   ScienceOn
14 Hansch, C.; Leo, A.; Hoekman, D. Exploring QSAR- Hydrophobic, Electronic, and Steric Constants; American Chemical Society: Washington, DC, 1995.
15 Dorsey, J. G.; Khaledi, M. G. J. Chromatogr. A 1993, 656, 1485.
16 Dewar, M. J. S.; Helay, E. J. J. Comput. Chem. 1983, 4, 158.   DOI
17 Golovanov, I. B.; Tsygankova, I. G. Quant. Struct.-Act. Relat. 2000, 19, 554.   DOI   ScienceOn
18 Schapira, M.; Totrov, M.; Abagyan, R. J. Mol. Recognit. 1999, 12, 177.   DOI   ScienceOn
19 Wiener, H. J. Am. Chem. Soc. 1947, 69, 17.   DOI
20 Barbosa de Oliveira, D.; Coser Gaudio, A. Quant. Struct.-Act. Relat. 2000, 19, 599.   DOI   ScienceOn
21 Braumann, T. J. Chromatogr. A 1986, 373, 191.   DOI   ScienceOn
22 ChemSW, Molecular Modeling Pro for Windows; USA, CA 94585-4019.
23 Baryz, M.; Jashari, G.; Lall, R. S.; Srivastava, V. K.; Trinajistic, N. Chemical Application of Topology and Graph Theory; Elsevier Science Publisher B. V.: Amsterdam, 1983.
24 Dewar, M. J. S.; Helay, E. J.; Stewart, J. J. Comput. Chem. 1988, 5, 358.   DOI
25 Tatjana, D. S.; Marijana, A.; Acanski, P. J. J. Chromatogr. B 2001, 766, 67.
26 Kier, L. B.; Hall, L. H. Molecular Connectivity in Structure Activity Analysis; Research Studies Press: Letchworth, England, 1986.