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Main Title Structure-Toxicity Relationships of Selected Nitrogenous Heterocyclic Compounds. 3. Relations Using Molecular Connectivity.
Author Schultz, T. W. ; Kier, L. B. ; Hall, L. H. ;
CORP Author Oak Ridge National Lab., TN.;Environmental Research Lab.-Duluth, MN.
Year Published 1982
Report Number EPA-R-808923; EPA-600/J-92-398;
Stock Number PB84-116680
Additional Subjects Molecular structure ; Toxicity ; Nitrogen heterocyclic compounds ; Environmental surveys ; Ecology ; Physiocochemical properties ; Reprints ; Molecular connectivity ; Toxic substances
Library Call Number Additional Info Location Last
NTIS  PB84-116680 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 9p
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.)