QSPR modeling of molecular lipophilicity of some formyl- and acetylpyridine-3-thio-semicarbazones by topological descriptors

 
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2008 (EN)
QSPR modeling of molecular lipophilicity of some formyl- and acetylpyridine-3-thio-semicarbazones by topological descriptors (EN)

Onisor, C. (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
Onisor, C. (EN)

Retention indices for formyl- and acetylpyridine-3-thiosemicarbazone derivatives were determined by RP-HPTLC experiments. Multivariate regression analysis was used to describe the relationship between the chromatographic retention indices of tested compounds (R(Mo), b, and scores corresponding to PCI) and the calculated topological descriptors. The scores of the first principal component (PCI) appeared to be the best solution for the lipophilicity scale derived from the retention data. The results of these investigations also indicate that the density and the molecular radius of the molecules are basic descriptors for the QSPR of formyl- and acetylpyridine-3-thiosemicarbazone derivatives: the model was improved by the use of topological descriptors. (EN)

retention (EN)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

Match-Communications in Mathematical and in Computer Chemistry (EN)

English

2008

<Go to ISI>://000262121000025



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