CRISTINA ONISOR, DIMITRA  KOVALA-DEMERTZI,  MAVROUDIS A. DEMERTZIS, COSTEL SARBU <br>A comparative Study of Molecular Lipophilicity Indices of Some<br>Formyl- and Acetylpyridine-3-Thiosemicarbazone Derivatives and Various Computed Descriptors

CRISTINA ONISOR, DIMITRA KOVALA-DEMERTZI, MAVROUDIS A. DEMERTZIS, COSTEL SARBU
A comparative Study of Molecular Lipophilicity Indices of Some
Formyl- and Acetylpyridine-3-Thiosemicarbazone Derivatives and Various Computed Descriptors

Abstract:

Retention indices for formyl- and acetylpyridine-3-thiosemicarbazone derivatives were determined by RP-HPTLC experiments and were performed with methanol-water mixtures in different volume proportions as mobile phase on two stationary phases of different polarity: RP-18F254s and RP-18WF254s plates. The correlation coefficients obtained on the RP-18W stationary phase are somewhat higher than those obtained on the RP-18 plates and it can be concluded that the methanol concentration in the mobile phase have a larger influence on the interactions of the compounds with the RP-18 stationary phase than with the RP-18W stationary phase. In order to describe the relationship between the chromatographic retention indices of investigated compounds (RMo, b, fo and scores corresponding to the first principal component) and the computed physico-chemical and topological descriptors, a multivariate regression analysis was performed. Excellent structure-retention index models show the suitability of these descriptors in the structure-retention index correlation. In all cases, the path/walk 5 Randic shape index, the highest occupied and the lowest unoccupied molecular orbital play a dominant role in determining retention indices on both stationary phases with different polarities, and RP-18W phase denotes the contribution of the specific polarizability. Key words: lipophilicity, molecular descriptors, multiple linear regression analysis, PCA

Issue: 2009, Volume 60, Issue 10

Pages:

Download Pdf Article

This article is published under the Creative Commons Attribution 4.0 International License

<<<< back

PUBLISHING SECTION

Author Guidelines

* Paper Drafting

* Paper Template

* Ethical Statement

* Paper Submission

Ghidul Autorului (ro)

Open Access & Archiving Policy

Search Authors

LATEST NEWS
	NUMAR OMAGIAL PETRU PONI.. detalii
	Revista de Chimie - 70 de ani de aparitie neintrerupta.. detalii
	English-Romanian Dictionary for Mechanical Engineering (download pdf)