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A comparative study concerning chromatographic retention and computed partition coefficients of some precursors of peraza crown ethers

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Central European Journal of Chemistry

Abstract

Retention indices for some precursors of peraza crown ethers were determined by reversed phase high-performance thin layer chromatography on RP-18 plates with methanol-water in different volume proportions as mobile phase. The Log P values for the same compounds were calculated using different computer programs: SciQSAR, SciLogP, Chem3D Ultra 8.0, XLOGP (based on atom contributions), Chemaxon and KOWWIN (based on atom/fragment contributions), cLogP (based on fragmental contributions), ALOGPS and IAlogP (based on atom-type electrotopological-state indices and neural network modeling). A comparative study concerning lipophilic parameters (RM0, b and ϕ0) and computed partition coefficients has been developed. Taking into account the correlation coefficients between determined and calculated Log P values, it seems that RM0 and b are less suitable than ϕ0 for estimating lipophilicity of the compounds investigated, and cLogP and ALOGPS provide the best correlations with experimental values.

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Authors and Affiliations

  1. Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, 400028, Cluj-Napoca, Romania

    Cristina Onişor, Maria Coroş, Monica Bucşa, Mircea Vlassa & Costel Sârbu

  2. National Institute for Research and Development of Isotopic and Molecular Technologies, 400293, Cluj-Napoca, Romania

    Gabriela Blăniţă

Authors
  1. Cristina Onişor
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  2. Gabriela Blăniţă
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  3. Maria Coroş
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  4. Monica Bucşa
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  5. Mircea Vlassa
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  6. Costel Sârbu
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Correspondence to Cristina Onişor.

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Onişor, C., Blăniţă, G., Coroş, M. et al. A comparative study concerning chromatographic retention and computed partition coefficients of some precursors of peraza crown ethers. cent.eur.j.chem. 8, 1203–1209 (2010). https://doi.org/10.2478/s11532-010-0095-y

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  • DOI: https://doi.org/10.2478/s11532-010-0095-y

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