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1055346 
Journal Article 
Revisiting thin-layer chromatography as a lipophilicity determination tool--a comparative study on several techniques with a model solute set 
Komsta, Ł; Skibiński, R; Berecka, A; Gumieniczek, A; Radkiewicz, B; Radoń, M 
2010 
Yes 
Journal of Pharmaceutical and Biomedical Analysis
ISSN: 0731-7085
EISSN: 1873-264X 
Elsevier 
53 
4 
911-918 
English 
20655160 
WOS:000281334500013 
The lipophilicity of a compound is a fundamental property related to pharmaceutical and biomedical activity. As many approaches are mixed together in every-day published studies, the subject needs some standardization. The paper presents a comparative study on several approaches of TLC lipophilicity determination: a single TLC run, extrapolation of a retention, principal component analysis of a retention matrix, PARAFAC on a three-way array and a PLS regression. All techniques were applied to 35 model solutes with simple molecules, using nine concentrations of six modifiers: acetonitrile, acetone, dioxane, propan-2-ol, methanol and tetrahydrofurane. The elaborated comparative analysis formed several general recommendations. Methanol and dioxane were the best modifiers, while acetonitrile gave the worst and inacceptable correlation of retention with lipophilicity. Surprisingly, good correlations were obtained for the single TLC runs and this method is underestimated in the literature. The advanced chemometric processing proposed recently, such as PCA, PARAFAC and PLS did not show a visible advantage comparing to classical methods. A need to use a robust regression and robust correlation measures, due to presence of significant outliers, was also noticed and studied. 
Lipophilicity; Thin-layer chromatography; Principal component analysis; Partial least squares; PARAFAC