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Keywords:

  • Polarizability;
  • molar refractivity;
  • self-polarizability;
  • solvatochromic parameters;
  • lipophilicity;
  • MNDO;
  • quantum chemical descriptors;
  • regression analysis

Abstract

The polarizability αvol, the solvatochromic parameters π* and β and the lipophilicity as expressed by log Kow are subjected to regression analyses using calculated molecular parameters within the MNDO scheme. The resulting linear one- and more-variable regression equations enable rapid approximate calculations for αvol, π* and β and log Kow of untested compounds; in particular, αvol is split into a molecular size and an electronic part which offers new possibilities for applications in quantitative structure-activity relationships.