Rodgers, Timothy F. M. published the artcileComment on “”A Database of Experimentally Derived and Estimated Octanol-Air Partition Ratios (KOA)”” [J. Phys. Chem. Reference Data 50, 043101 (2021)], SDS of cas: 111-87-5, the main research area is polemic octanol air partition ratio database.
A polemic in response to Baskaran et al. is provided. Baskaran et al. presented an excellent database of KOA values that will be of immense value to the field going forward. Included in their article is a thorough discussion of the techniques used to measure or estimate KOA and their strengths and limitations. We are writing because the authors call into question, on the basis of polarity, many KOA measurements made with the gas chromatog.-retention time (GC-RT) technique. Baskaran et al. supported their suggested threshold with a finding of bias between the GC-RT measured K OA values and in silico estimations Although we agree that the GC-RT method with a non-polar column should not be used for highly polar mols. and that bas- ing a decision rule on the Abraham aA and bB parameters may be reasonable, we disagree with the threshold suggested by Baskaran et al. of aA + bB > 0.5. In our view, there is inadequate exptl. evidence to support such a stringent limit at this time. In this Comment, we treated the threshold proposed as a classifier model and applied it to data from their database. This showed that the threshold of aA + bB > 0.5 had a false-pos. rate of between 50% and 70%, rejecting many data points that did not show evidence of bias. (c) 2022 American Institute of Physics.
Journal of Physical and Chemical Reference Data published new progress about Air. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, SDS of cas: 111-87-5.
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