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

作者：Onisor Cristina^*; Blanita Gabriela; Coros Maria; Bucsa Monica; Vlassa Mircea; Sarbu Costel

来源：Central European Journal of Chemistry, 2010, 8(6): 1203-1209.

DOI：10.2478/s11532-010-0095-y

• Precursor of peraza crown ether
• RP-HPTLC
• Lipophilicity
• Computed LogP value

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 (R(M0), b and I center dot 0) and computed partition coefficients has been developed. Taking into account the correlation coefficients between determined and calculated Log P values, it seems that R(M0) and b are less suitable than I center dot(0) for estimating lipophilicity of the compounds investigated, and cLogP and ALOGPS provide the best correlations with experimental values.

• 出版日期2010-12