Estimating the Boiling Point of Amino Acids by using QSPR and MLR methods
کد مقاله : 1073-PHYSCHEM20
افسانه صفری، فاطمه شفیعی *
چکیده مقاله:
Chemical Graph theory is used to mathematically model the molecules in regularity to gain insight into their physical and chemical properties. Graph-theoretical topological indices are high potential descriptors for modeling and predicting physicochemical properties of chemical compounds. A QSPR study was performed for prediction of boiling point (Bp°C) of 60 type different Amino acid derivatives by using topological indices such as Wiener (W), Szeged (Sz), first order molecular connectivity (1X), Balaban (J), hyper-Wiener(WW), Wiener polarity (WP) and Harary (H). The goal of quantitative structure -Property relationship studies find a relationship 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 analysis between boiling point and topological indices was done by using multiple linear regression (MLR) method, with boiling point as dependent variable and seven independent variables to generate the equation that relates the structural 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.
کلیدواژه ها:
Topological indices; Amino acids ;QSPR ; multiple linear regression
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