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Cited by 437

The DOI matches its Crossref record; 8 of the 8 references it cites were found in a registry or an index.

Chromatographic Hydrophobicity Index by Fast-Gradient RP-HPLC: A High-Throughput Alternative to log P/log D

Valkó, Klára, Bevan, Chris, Reynolds, Derek·1997·Analytical Chemistry
DOI 10.1021/ac961242d
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Abstract

A new chromatographic hydrophobicity index (CHI) is described which can be used as part of a protocol for high-throughput (50-100 compounds/day) physicochemical property profiling for rational drug design. The index is derived from retention times (t(R)) observed in a fast gradient reversed-phase HPLC method. The isocratic retention factors (log k') were measured for a series of 76 structurally unrelated compounds by using various concentrations of acetonitrile in the mobile phase. By plotting the log k' as a function of the acetonitrile concentration, the slope (S) and the intercept (log k'(w)) values were calculated. The previously validated index of hydrophobicity φ(0) was calculated as -log k'(w)/S. A good linear correlation was obtained between the gradient retention time values, t(R) and the isocratically determined φ(0) values for the 76 compounds. The constants of this linear correlation can be used to calculate CHI. For most compounds, CHI is between 0 and 100 and in this range it approximates to the percentage (by volume) of acetonitrile required to achieve an equal distribution of compound between the mobile and the stationary phases. CHI values can be measured using acidic, neutral, or slightly basic eluents. Values corresponding to the neutral form of molecules could be measured for 52 of the compounds and showed good correlation (r = 0.851) to the calculated octanol/water partition coefficient (c log P) values.

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Metadata

Authors
Valkó, K., Bevan, C., & Reynolds, D.
Venue
Analytical Chemistry
Publisher
American Chemical Society (ACS)
Published
1997-06-01
Volume
69
Issue
11
Pages
2022-2029
ISSN
  • 0003-2700 (ISSN-L)
  • 1520-6882
DOI
10.1021/ac961242d
OpenAlex
W1973734061
Cited by
437
References
8
FWCI
4.25
Type
journal article
Language
en
Open access
closed

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