Comment on "Systematic Investigation of the Sorption Properties of Polyurethane Foams for Organic Vapors" Page: 6,891
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Anal. Chem. 2007, 79, 6891-6893
Comment on "Systematic Investigation of the
Sorption Properties of Polyurethane Foams for
Laura Sprunger,t William E. Acree, Jr.,*,t and Michael H. Abraham*
Department of Chemistry, University of North Texas, P.O. Box 305070, Denton, Texas 76203-5070, and
Department of Chemistry, University College London, 20 Gordon Street, London, WCIH OAJ, U.K.
A method was devised for combining experimental parti-
tion coefficients measured at different temperatures into
a single regression correlation. The proposed method
described the 265 experimental air-to-polyurethane ether
adsorption coefficients reported by Kamprad and Goss
(Kamprad, I.; Goss, K.-U. Anal. Chem. 2007, 79, 4222-
4227) to within a standard deviation of 0.084 log units,
which is comparable in descriptive ability to the four
temperature-specific correlations determined from a re-
gression analysis of the experimental data at each of the
In a recent paper appearing in this journal, Kamprad and Goss'
correlated the sorption properties of polyurethane foams for
organic vapors using a modified form of the Abraham linear free
energy relationships. For each temperature, relative humidity, and
type of foam studied, the authors tabulated the calculated
coefficients for their derived correlation equations for absorption
Log KPUF = cPUF + SPUFS + aPUFA + bPUF*B +
VPUFvV + lPUF'L (1)
where S refers to the dipolarity/polarizability descriptor of the
solute, A and B are the measures of the solute's hydrogen-bond
acidity and basicity, respectively, V denotes the soltues' McGowan
volume, and L is the logarithm of the solute's gas-phase dimen-
sionless Ostwald partition coefficient into hexadecane at 298 K.
The derived correlations for the different polyurethane ether foam
had squared correlation coefficients of R2 > 0.97 and standard
errors of less than 0.1 log unit.
The purpose of this comment is to suggest a computational
methodology for including experimental data measured at different
temperatures into a single Abraham model (or modified Abraham
model) correlation. If successful, the new methodology will allow
one to derive correlations for many more systems than is currently
* To whom correspondence should be addressed. E-mail: firstname.lastname@example.org.
University of North Texas.
* University College London.
(1) Kamprad, I.; Goss, K.-U. Anal. Chem. 2007, 79, 4222-4227.
(2) Abraham, M. H. Chem. Soc. Rev. 1993, 22, 73-83.
(3) Abraham, M. H.; Ibrahim, A.; Zissimos, A. M. J. Chromatogr., A 2004,
(4) Abraham, M. H.; Whiting, G. S.; Carr, P. W.; Ouyang, H. J. Chem. Soc.,
Perkin Trans. 1998, 2, 1385-1390.
10.1021/ac071384f CCC: $37.00 2007 American Chemical Society
Published on Web 08/04/2007
possible. Past studies have shown that the basic Abraham model
can describe both Gibbs energies2-7
AGsolv = -2.303RTlog K= c, + eg*E + sgS +
ag*A + bgB + ,lgL (2)
and enthalpies of solute transfer from the gas phase to a
AHso = ch + ehE + shS + ahA + bhB + lhL (3)
using a common set of five solute descriptors. Equations 2 and 3
employ the Abraham excess molar refraction solute descriptor,
E, rather than the McGowan molecular volume. The subscripts
"g" and "h" have been added to the equation coefficients to
indicate the numerical values are specific for the respective Gibbs
energy of solvation and enthalpy of solvation into the given solvent.
Given the documented success of eqs 2 and 3, it would not be
unreasonable to assume that the basic model would be capable
of describing the gas-to-liquid entropy of transfer, ASsolv,
ASsol = cs + es*E + ss*S + as*A + bs*B + ls*L (4)
where the "s" subscript indicates the entropic component of the
transfer process. Substituting the individual Abraham correlations
for AHsolv and ASs1ov into AGsov = AHsolv - TASsolv yields
AGsolv = -2.303RT log K= ch + ehE + ShS + ah*A +
bh.B + lhL - T(cs + es*E + ss*S + as*A + bs*B + Is.L)
(5) Abraham, M. H.; Le, J.; Acree, W. E., Jr. Collect. Czech. Chem. Comm. 1999,
(6) Abraham, M. H.; Le, J.; Acree, W. E., Jr.; Carr, P. W. J. Phys. Org. Chem.
1999, 12, 675-680.
(7) Abraham, M. H.; Zissimos, A. M.; Acree, W. E., Jr. New J. Chem. 2003,
(8) Mintz, C.; Clark, M.; Acree, W. E., Jr.; Abraham, M. H.J. Chem. Inf. Model.
2007, 47, 115-121.
(9) Mintz, C.; Burton, K.; Acree, W. E., Jr.; Abraham, M. H. Thermochim. Acta
2007, 459, 17-25.
(10) Mintz, C.; Clark, M.; Burton, K.; W. E. Acree, W. E., Jr.; Abraham, M. H.
QSAR Comb. Sci., published in electronic form as doi:10.1002/qsar.200630152.
(11) Mintz, C.; Clark, M.; Burton, K.; Acree, W. E., Jr.; Abraham, M. H.J. Solution
Chem. 2007, 36, 947-966.
Analytical Chemistry, Vol. 79, No. 17, September 1, 2007 6891
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Sprunger, Laura M.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.). Comment on "Systematic Investigation of the Sorption Properties of Polyurethane Foams for Organic Vapors", article, August 4, 2007; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc172346/m1/1/: accessed February 25, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.