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2010 | 8 | 6 | 1203-1209
Article title

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

Content
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EN
Abstracts
EN
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.
Publisher

Journal
Year
Volume
8
Issue
6
Pages
1203-1209
Physical description
Dates
published
1 - 12 - 2010
online
8 - 10 - 2010
Contributors
  • Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, 400028, Cluj-Napoca, Romania, conisor@chem.ubbcluj.ro
  • National Institute for Research and Development of Isotopic and Molecular Technologies, 400293, Cluj-Napoca, Romania
author
  • Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, 400028, Cluj-Napoca, Romania
author
  • Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, 400028, Cluj-Napoca, Romania
author
  • Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, 400028, Cluj-Napoca, Romania
author
  • Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, 400028, Cluj-Napoca, Romania
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-010-0095-y
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