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Thepolar surface area of a molecule is currently defined as the surface sum overall polar atoms, primarily oxygen and nitrogen, also including their attachedhydrogens named PSA1 in thepresent study. Some authors also include sulfur and phosphor PSA3. Theslight modification suggested here is based on the fact that it is difficult toconsider, on a theoretical point of view, hexavalent S and pentavalents N and Pas polar atoms. Indeed, in these cases, all their peripheral electrons areinvolved in bondings. We propose to define PSA2 using the initial definitionextended to O, S, N, P, with the exception of hexavalent S and pentavalents Nand P. In order to test this hypothesis, the three expressions PSA1, PSA2 andPSA3 have been applied in a QSAR to a physiological phenomenon called comfortolfactory perceived intensity, for the human responses to 186 odorantsQSAR stands for Quantitative Structure Activity Relationship. The PSA2expression has been selected as the more suitable, associated with two othermolecular properties molar refraction and Van der Waals molecular volume.

KEYWORDS

Polar Surface Area; QSAR; Cheminformatics; Olfaction; Honey-Bee; Psychophysics

Cite this paper

P. Laffort -A Slightly Modified Expression of the Polar Surface Area Applied to an Olfactory Study,- Open Journal of Physical Chemistry, Vol. 3 No. 4, 2013, pp. 150-156. doi: 10.4236-ojpc.2013.34018.





Autor: Paul Laffort

Fuente: http://www.scirp.org/



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