Response to "A critique of Abraham and Acree's correlation for deca-1,9-diene/water partition coefficients" Page: 2
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Second, Nitsche and Kasting state "Fortunately, Anderson et al.[references cited]
determined log P values for a number of solutes in solvents other than hex[a]dec-l-ene and
[deca-1,9-diene], and so we were able to determine descriptors." The quoted statement is from
our paper; however, the authors have elected not to give the entire passage. The passage in its
entirety reads "Fortunately, Anderson et al. [references cited] determined log P values for a
number of solutes in solvents other than hexdec-l-ene and dodeca-1,9-diene [typographic error,
should be deca-1,9-diene] and so we were able to determine descriptors. For other solutes, we
added fragment values for the various descriptors and checked the results by comparison of our
calculated values for water-octanol partition, as log P(octanol), with those experimentally
determined, or if the latter were not available with ClogP values calculated in the BioLoom
software. We also used the Absolv software in the ACD suite to calculate descriptors from
structure; this was especially useful in order to obtain an estimate of the L-descriptor." Had the
authors carefully read the paragraph they would have noticed that we stated "Anderson et al.
determined log P values for a number of solutes in solvents." We did not state determined log P
values for all solutes in solvents. Moreover they would have learned that some of the solute
descriptors were calculated using fragment values for various descriptors and using the Absolv
software in the ACD suite3 to calculate some of the descriptors from structure. The calculated
solute descriptors were checked by comparison of our calculated log P(octanol) values with
either experimental log P(octanol) data4 or calculated values based on ClogP method.4 Instead
the authors did not give the entire passage, and erroneously imply in their critique that we used
the deca-1,9-diene/water partition coefficient. As stated above, it was fundamentally impossible
to use experimental deca-1 ,9-diene/water partition coefficient data to calculate solute descriptors
because the needed Abraham model log P(10diene) and log K(10diene) equations did not exist
when the solute descriptors were being obtained.
As an example of how we use a combination of a log P(octanol) value with calculations of
some of the descriptors from structure we cite the solute 3-phenylbenzoic acid, for which log
Poctanol is 3.75 from the Bioloom data base 4 but for which there is no log P value in the water-
deca-1,9-diene system nor in any other water-solvent system, so that log Poctanol = 3.75 is the
only partition coefficient to go on. However, we can use a floating value of the gas-water
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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/m1/2/: accessed October 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.