Prediction of Retention of Nucleic Compounds Based on a QSPR Model

Autor: Kyung Ho Row, Y. L. Polyakova, Jinzhu Zheng
Rok vydání: 2006
Předmět:
Zdroj: Chromatographia. 64:1-9
ISSN: 1612-1112
0009-5893
Popis: Estimation of retention time by correlation equations using physicochemical properties is a useful tool in chromatography. In this work, the relationships between physicochemical structural properties and the chromatographic retention factors of a number of nucleic compounds were obtained. The retention factors of eighteen nucleic derivatives were experimentally measured by high performance liquid chromatography (HPLC). Twenty descriptors, such as connectivity indexes (0χ ~ 5χ), Wiener index (W), Balaban indexes (JX ~ JY), lipophilicity (Log P), water solubility (S w ), polarizability (α), ovality (O), topological PSA (PSA), molecular surface area (S), heat of formation (ΔH f ), dipole moment (μ), refractivity (R), hydration energy (E h ), and total energy (E t ) were investigated. The multiple linear equations obtained using connectivity indexes with retention factor of each group showed good agreement. Also with fourteen types of descriptor, except connectivity indexes, high values of linear correlation coefficient of the empirical equations were obtained.
Databáze: OpenAIRE
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