||Relation of Molecular Connectivity to Molecular Volume and Biological Activity.
Hall, L. H. ;
Kier, L. B. ;
||Eastern Nazarene Coll., Quincy, MA. Dept. of Chemistry.;Environmental Research Lab.-Duluth, MN.
Molecular structure ;
Quaternary ammonium salts ;
Van der Waals equation ;
||Some EPA libraries have a fiche copy filed under the call number shown.
A fundamental relation of the connectivity delta values delta supv and delta to van der Waals volume is presented. Excellent correlations are also shown between experimental partial molal volume and connectivity indexes for a set of 48 ketones, alcohols and ethers and for a set of 18 quaternary ammonium salts. Three QSAR studies previously performed using volume as a correlate are shown to give excellent correlations using molecular connectivity. The biological data sets include the local anesthetis activity of N-(N',N'-disubstituted amino)acetyl)arylamines, inhibition of S. aureus by penicillins and toxicity of the Madison 517 fungus to a set of oxygenated compounds. QSAR analysis of each data set is given in terms of molecular structure and comparison is made to other methods. The chief advantages of the connectivity method are summarized.