Research Article

Correlation and prediction of critical micelle concentration using polar surface area and LFER methods

  1. Robert A. Saunders,
  2. James A. Platts*

Article first published online: 2 APR 2004

DOI: 10.1002/poc.749

Issue

Journal of Physical Organic Chemistry

Journal of Physical Organic Chemistry

Volume 17, Issue 5, pages 431–438, May 2004

Additional Information

How to Cite

Saunders, R. A. and Platts, J. A. (2004), Correlation and prediction of critical micelle concentration using polar surface area and LFER methods. Journal of Physical Organic Chemistry, 17: 431–438. doi: 10.1002/poc.749

Author Information

  1. Department of Chemistry, Cardiff University, P.O. Box 912, Cardiff CF10 3TB, UK

*Department of Chemistry, Cardiff University, P.O. Box 912, Cardiff CF10 3TB, UK.

Publication History

  1. Issue published online: 2 APR 2004
  2. Article first published online: 2 APR 2004
  3. Manuscript Received: 11 OCT 2004
  4. Manuscript Accepted: 16 JAN 2004
  5. Manuscript Revised: 8 JAN 2004

Funded by

  • UK Engineering and Physical Science Research Council. Grant Number: GR/N20638

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Keywords:

  • critical micelle concentration;
  • polar surface area;
  • LFER

Abstract

Models of critical micelle concentration (CMC) using two separate methods, the linear free energy relationship of Abraham and a modified polar surface area approach, are reported. Individual models are developed for anionic, non-ionic and structurally diverse molecules, the last including many commercially important drugs such as analgesics, anaesthetics and antibiotics. Statistical analysis demonstrates the predictive accuracy of both methods, with R2 values around 0.90 throughout. A further model for the simultaneous calculation of CMC for anionic and non-ionic surfactants was developed, giving reasonable correlations of observed vs calculated CMC. Both methods show similar patterns in regression coefficients; the most significant factor affecting a molecule's CMC is its size, with larger surfactants giving lower CMC. Strong H-bond acidic surfactants form micelles at lower concentrations, and increasing the H-bond basicity of a surfactant acts to raise the CMC. Copyright © 2004 John Wiley & Sons, Ltd.

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