| Main Title |
Relation of Molecular Connectivity to Molecular Volume and Biological Activity. |
| Author |
Hall, L. H. ;
Kier, L. B. ;
|
| CORP Author |
Eastern Nazarene Coll., Quincy, MA. Dept. of Chemistry.;Environmental Research Lab.-Duluth, MN. |
| Year Published |
1981 |
| Report Number |
EPA-R-808923; EPA-600/J-81-656; |
| Stock Number |
PB84-116284 |
| Additional Subjects |
Molecular structure ;
Drugs ;
Biochemistry ;
Ketones ;
Alcohols ;
Ethers ;
Quaternary ammonium salts ;
Van der Waals equation ;
Reprints ;
Molecular connectivity
|
| Holdings |
| Library |
Call Number |
Additional Info |
Location |
Last
Modified |
Checkout
Status |
| NTIS |
PB84-116284 |
Some EPA libraries have a fiche copy filed under the call number shown. |
|
07/26/2022 |
|
| Collation |
12p |
| Abstract |
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. |
| Availability Notes |
Pub. in European Jnl. of Medicinal Chemistry - Chimica Therapeutica 16, n5 p399-407 1981. |
| NTIS Title Notes |
Journal article. |
| Title Annotations |
Reprint: Relation of Molecular Connectivity to Molecular Volume and Biological Activity. |
| PUB Date Free Form |
c1981 |
| Category Codes |
7D; 6O; 6A; 99F; 57Q; 57B |
| NTIS Prices |
Not available NTIS |
| Primary Description |
600/03 |
| Document Type |
NT |
| Cataloging Source |
NTIS/MT |
| Control Number |
403420801 |
| Origin |
NTIS |
| Type |
CAT |
