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Determination of sets of solute descriptors from chromatographic measurements

Abraham, Michael H., Ibrahim, Adam, Zissimos, Andreas M.·2004·Journal of Chromatography A
DOI 10.1016/j.chroma.2003.12.004
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Abstract

The use of gas-liquid chromatographic (GLC) retention data to obtain sets of solute descriptors is outlined, with reference to the schemes of Laffort and of Weckwerth. The method of Snyder and Dolan to obtain a set of solute descriptors from reverse phase high performance chromatographic (RP-HPLC) measurements is described. The work of Abraham on the construction of solvation parameters, or descriptors, from water-solvent partitions, GLC retention data and RP-HPLC data is considered in some detail. A comparison is made between the schemes of Laffort, Weckwerth and Abraham, and it is shown that the latter two yield exactly the same fits for a test data set of gas-methanol partition coefficients, although the distribution of chemical information amongst the terms in the multiple linear regressions is not quite the same. A comparison between the above 'experimental' descriptors and theoretical descriptors is made, and it is shown that the experimental Abraham and the theoretical Klamt descriptors encode almost the same chemical information. It is concluded that for processes that entail transfer of a solute from one phase to another, only a small number of solute descriptors, no more than five or six, is needed to provide a reasonably accurate analysis of the process.

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  • For neutral organic compounds, PP-LFERs with Abraham's solute descriptors can quantify the energetic contributions of the relevant intermolecular interactions and describe partition coefficients in general.

    “For neutral organic compounds, polyparameter linear free energy relationships (PP-LFERs) with Abraham’s solute descriptors can quantify the energetic contributions of the relevant intermolecular interactions and describe partition coefficients in general.”

    From Intermolecular Interactions, Solute Descriptors, and Partition Properties of Neutral Per- and Polyfluoroalkyl Substances (PFAS) (2023) · cites this paper as [7]

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Metadata

Authors
Abraham, M. H., Ibrahim, A., & Zissimos, A. M.
Venue
Journal of Chromatography A
Publisher
Elsevier BV
Published
2004-05
Volume
1037
Issue
1-2
Pages
29-47
ISSN
0021-9673
DOI
10.1016/j.chroma.2003.12.004
Cited by
891
References
1
Language
en
Licence
www.elsevier.com/tdm/userlicense/1.0/ (tdm)

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