• Media type: E-Article
  • Title: Quantitative Structure‐Property Relationships for the Polarizability, Solvatochromic Parameters and Lipophilicity
  • Contributor: Schüürmann, Gerrit
  • imprint: Wiley, 1990
  • Published in: Quantitative Structure-Activity Relationships
  • Language: English
  • DOI: 10.1002/qsar.19900090406
  • ISSN: 0931-8771; 1521-3838
  • Keywords: Pharmacology
  • Origination:
  • Footnote:
  • Description: <jats:title>Abstract</jats:title><jats:p>The polarizability α<jats:sub>vol</jats:sub>, the solvatochromic parameters π* and β and the lipophilicity as expressed by log K<jats:sub>ow</jats:sub> 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 α<jats:sub>vol</jats:sub>, π* and β and log K<jats:sub>ow</jats:sub> of untested compounds; in particular, α<jats:sub>vol</jats:sub> is split into a molecular size and an electronic part which offers new possibilities for applications in quantitative structure‐activity relationships.</jats:p>