||Structure-Toxicity Relationships of Selected Nitrogenous Heterocyclic Compounds. 3. Relations Using Molecular Connectivity.
Schultz, T. W. ;
Kier, L. B. ;
Hall, L. H. ;
||Oak Ridge National Lab., TN.;Environmental Research Lab.-Duluth, MN.
Molecular structure ;
Nitrogen heterocyclic compounds ;
Environmental surveys ;
Physiocochemical properties ;
Molecular connectivity ;
||Some EPA libraries have a fiche copy filed under the call number shown.
||The objective of this investigation was to examine the QSAR between cellular response and molecular connectivity indexes for a series of 24 mono- and dinitrogen heterocyclic compounds that increase in ring attachment and methyl substitution and that have possible isomeric differences. The Chemical Abstract Service registry number, 1(sub chi)v molecular connectivity index, log BR observed, log BR predicted, and residual value for each test chemical were compared. Previous work demonstrating that toxicity increased with an increase in the number of atoms and degree of methylation per compound and that toxicity decreases with an increase in nitrogen substitution was corroborated. However, the present study gives an improved correlation coefficient of r = 0.962. (Copyright (c) 1982 Springer-Verlag New York Inc.)
||Pub. in Bulletin of Environmental Contamination Toxicology, v28 p373-378 1982.
|NTIS Title Notes
||Reprint: Structure-Toxicity Relationships of Selected Nitrogenous Heterocyclic Compounds. 3. Relations Using Molecular Connectivity.
|PUB Date Free Form
||6F; 7D; 6T; 68; 57H; 99F; 57Y
||Not available NTIS