Response to "A critique of Abraham and Acree's correlation for deca-1,9-diene/water partition coefficients" Page: 1
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Response to "A critique of Abraham and Acree's correlation for deca-1,9-diene/water partition
Michael H. Abrahama and William E. Acree, Jr.b*
a Department of Chemistry, University College London, 20 Gordon Street, London, WC 1H OAJ (U.K.)
b Department of Chemistry, 1155 Union Circle # 305070, University of North Texas, Denton, TX 76203-
The manuscript responds to the critique of Nitsche and Kasting concerning our published
correlation for deca-1,9-diene/water partition coefficients. Several statements made in the
critique are refuted, and shown to be misrepresentations of ideas contained in our earlier paper.
In a recent commentary published in this Journal, Nitsche and Kasting provided a highly
biased critique of Abraham and Acree's correlation for deca-1,9-diene/water partition
coefficients. Unfortunately many of the items discussed in the critique were a misrepresentation
of ideas contained in the Abraham and Acree paper. We will not go through every one of the
misrepresentations, but will focus on a select few.
First, in the abstract Nitsche and Kasting state "Solvation parameters used as independent
variables should represent fundamental molecular properties, yet they are assigned revised values
apparently based partly on the very data being fitted." Nowhere in our paper do we state that the
experimental deca-1,9-diene/water partition coefficients were used in the computation of solute
descriptors. It is fundamentally impossible to use experimental deca-1,9-diene/water partition
coefficients to calculate solute descriptors in the absence of an Abraham model for deca-1,9-
diene/water partition coefficients, as log P(10diene), and/or gas-to-deca-1,9-diene, log
K(10diene), partition coefficient correlations. We did have the required linear free energy
relationships (LFERs) by the end of our analysis, but not at the start when the solute descriptors
were being determined. The same is true for the 1-hexadecene database and correlations. For
Nitsche and Kasting to imply otherwise, is a misrepresentation of what was stated in our
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Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene). Response to "A critique of Abraham and Acree's correlation for deca-1,9-diene/water partition coefficients", article, February 1, 2013; [Cambridge, England]. (digital.library.unt.edu/ark:/67531/metadc152438/m1/1/: accessed January 20, 2019), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.