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Structure‐activity relationships for nitrogen‐containing aromatic molecules
Author(s) -
Schultz T. Wayne,
Moulton Becky A.
Publication year - 1985
Publication title -
environmental toxicology and chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.1
H-Index - 171
eISSN - 1552-8618
pISSN - 0730-7268
DOI - 10.1002/etc.5620040310
Subject(s) - partition coefficient , tetrahymena pyriformis , nitrogen , molecule , chemistry , quantitative structure–activity relationship , toxicity , population , octanol , molecular descriptor , stereochemistry , chromatography , organic chemistry , tetrahymena , biochemistry , demography , sociology
Twenty‐four nitrogen‐containing aromatic molecules, mono‐ and dicyclic homologs from each of 12 different analog sets, were studied to determine their relative acute static toxicities, monitored as population growth impairment to the ciliate Tetrahymena pyriformis. Quantitative structure‐activity correlations between the molecular descriptors log l ‐octanol/water partition coefficient (log K ow ) and log toxicity are reported. Using the complete data set the descriptor does not provide an adequate model for predictability. A scatter plot of log K ow versus log toxicity suggests two parallel linear correlations: one consisting of the more complex multiple H‐polar nitrogen‐containing compounds and the other with the single H‐polar and in‐ring substituted nitrogen‐containing compounds.