Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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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)
  • Published : 2003.12.20
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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.

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