Jump to main content
US EPA
United States Environmental Protection Agency
Search
Search
Main menu
Environmental Topics
Laws & Regulations
About EPA
Health & Environmental Research Online (HERO)
Contact Us
Print
Feedback
Export to File
Search:
This record has one attached file:
Add More Files
Attach File(s):
Display Name for File*:
Save
Citation
Tags
HERO ID
1055346
Reference Type
Journal Article
Title
Revisiting thin-layer chromatography as a lipophilicity determination tool--a comparative study on several techniques with a model solute set
Author(s)
Komsta, Ł; Skibiński, R; Berecka, A; Gumieniczek, A; Radkiewicz, B; Radoń, M
Year
2010
Is Peer Reviewed?
Yes
Journal
Journal of Pharmaceutical and Biomedical Analysis
ISSN:
0731-7085
EISSN:
1873-264X
Publisher
Elsevier
Volume
53
Issue
4
Page Numbers
911-918
Language
English
PMID
20655160
DOI
10.1016/j.jpba.2010.06.024
Web of Science Id
WOS:000281334500013
URL
https://linkinghub.elsevier.com/retrieve/pii/S073170851000350X
Exit
Abstract
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.
Keywords
Lipophilicity; Thin-layer chromatography; Principal component analysis; Partial least squares; PARAFAC
Tags
IRIS
•
Methanol (Non-Cancer)
Search 2012
WOS
OPPT REs
•
OPPT_1,4-Dioxane_D. Exposure
Total – title/abstract screening
Supplemental Search
•
OPPT_1,4-Dioxane_F. Human Health
Total – title/abstract screening
Off topic
Home
Learn about HERO
Using HERO
Search HERO
Projects in HERO
Risk Assessment
Transparency & Integrity