Estimating the Boiling Point of Amino Acids by using QSPR and MLR methods

Chemical Graph theory is used to mathematically model the molecules in regularity to gain insight into theirphysical and chemical properties. Graph-theoretical topological indices are high potential descriptors formodeling and predicting physicochemical properties of chemical compounds. A QSPR study was performed forprediction of boiling point (Bp°C) of 60 type different Amino acid derivatives by using topological indices suchas Wiener (W), Szeged (Sz), first order molecular connectivity (1X), Balaban (J), hyper-Wiener(WW), Wienerpolarity (WP) and Harary (H). The goal of quantitative structure -Property relationship studies find arelationship between the physicochemical actions a molecule with structural parameters.The calculation was performed by the ab-initio method at HF/6-31G level of theory. The relationship analysisbetween boiling point and topological indices was done by using multiple linear regression (MLR) method, withboiling point as dependent variable and seven independent variables to generate the equation that relates thestructural features to the boiling point (Bp°C). The results have shown that combining the three descriptors ((J,H, Sz) could be efficiently used for boiling points compounds.

Keywords:

Topological indices , Amino acids , QSPR , multiple linear regression