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

2013

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 t…