A Slightly Modified Expression of the Polar Surface Area Applied to an Olfactory Study

HTML  Download Download as PDF (Size: 226KB)  PP. 150-156  
DOI: 10.4236/ojpc.2013.34018    5,957 Downloads   8,810 Views  Citations
Author(s)

ABSTRACT

The polar surface area of a molecule is currently defined as the surface sum over all polar atoms, primarily oxygen and nitrogen, also including their attached hydrogens (named PSA1 in the present study). Some authors also include sulfur and phosphor (PSA3). The slight modification suggested here is based on the fact that it is difficult to consider, on a theoretical point of view, hexavalent S and pentavalents N and P as polar atoms. Indeed, in these cases, all their peripheral electrons are involved in bondings. We propose to define PSA2 using the initial definition extended to O, S, N, P, with the exception of hexavalent S and pentavalents N and P. In order to test this hypothesis, the three expressions PSA1, PSA2 and PSA3 have been applied in a QSAR to a physiological phenomenon called comfort olfactory perceived intensity, for the human responses to 186 odorants (QSAR stands for Quantitative Structure Activity Relationship). The PSA2 expression has been selected as the more suitable, associated with two other molecular properties (molar refraction and Van der Waals molecular volume).

Share and Cite:

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.

Copyright © 2024 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.