View More View Less
  • 1 Medical University of Lublin Department of Medicinal Chemistry, Faculty of Pharmacy Jaczewskiego 4 20-090 Lublin Poland
Restricted access

Thin-layer chromatography (TLC) on two adsorbents (RP18 and CN) and with six modifiers (acetonitrile, acetone, dioxane, propan 2-ol, methanol, and tetrahydrofurane), followed by classical RM value extrapolation (previous results), was chemometrically compared with new one-run gradient high-performance liquid chromatography (HPLC) (C18, C18e, CN, and DIOL columns, acetonitrile, and methanol as modifiers) and, additionally, with seven computational algorithms (ALOGPs, AClogP, ALOGP, MLOGP, KOWWIN, XLOGP2, and XLOGP3) as a lipophilicity assessment tool on 35 model compounds with known lipophilicity. The statistical significance of intercepts and slopes of Collander equation (log P — retention dependence) and their values were compared. Whole results data set was subjected to scaled principal component analysis, which allowed exploring two main trends in these data. It can be concluded that one-run gradient HPLC does not outperform TLC in lipophilicity determination. Very good correlations were obtained between real log P and computational approaches; however, this is not a surprise for such simple molecules.

  • A. Nasal, R. Kaliszan, Curr. Comput. Aided Drug Des. 2 (2006) 327–340.

    Kaliszan R. , '' (2006 ) 2 Curr. Comput. Aided Drug Des. : 327 -340.

  • Ł. Komsta, R. Skibiński, A. Berecka, A. Gumieniczek, B. Radkiewicz, M. Radoń, J. Pharm. Biomed. Anal. 53 (2010) 911–918.

    Radoń M. , '' (2010 ) 53 J. Pharm. Biomed. Anal. : 911 -918.

  • E. Gowin, Ł. Komsta, J. Planar Chromatogr. 25 (2012) 5–9.

    Komsta , '' (2012 ) 25 J. Planar Chromatogr. : 5 -9.

  • E. Gowin, Ł. Komsta, J. Planar Chromatogr. 25 (2012) 471–474.

    Komsta , '' (2012 ) 25 J. Planar Chromatogr. : 471 -474.

  • Ł. Komsta, E. Gowin, Acta Chromatogr. 26 (2014) 1–12.

    Gowin E. , '' (2014 ) 26 Acta Chromatogr. : 1 -12.

  • C.M. Du, K. Valko, C. Bevan, D. Reynolds, M.H. Abraham, Anal. Chem. 70 (2012) 4228–4234.

    Abraham M.H. , '' (2012 ) 70 Anal. Chem. : 4228 -4234.

  • A. Kaune, M. Knorrenschild, A. Kettrup, Fresenius’ J. Anal. Chem. 352 (1995) 303–312.

    Kettrup A. , '' (1995 ) 352 Fresenius’ J. Anal. Chem. : 303 -312.

  • V. Makovskaya, J.R. Dean, W.R. Tomlinson, S.M. Hitchen, M. Comber, Anal. Chim. Acta 315 (1995) 183–192.

    Comber M. , '' (1995 ) 315 Anal. Chim. Acta : 183 -192.

  • K. Valkó, Anal. Chem. 69 (1997) 2022–2029.

    Valkó K. , '' (1997 ) 69 Anal. Chem. : 2022 -2029.

Monthly Content Usage

Abstract Views Full Text Views PDF Downloads
Jun 2020 0 0 0
Jul 2020 0 1 2
Aug 2020 2 0 0
Sep 2020 2 0 0
Oct 2020 0 0 0
Nov 2020 1 0 0
Dec 2020 0 0 0