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Schultz, T.W.; Moulton, B.A. Structure-activity relationships for nitrogen-containing aromatic molecules. Environ. Toxicol. Chem. 1985, 4, 3, 353–359.

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Schultz, T.W.; Moulton, B.A. Structure-activity relationships for nitrogen-containing aromatic molecules. Environ. Toxicol. Chem. 1985, 4, 3, 353–359.

QDB archive DOI: 10.15152/QDB.44   DOWNLOAD

QsarDB content

Property IGC50: 60-h Tetrahymena toxicity as IGC50 [mmol/L]

Compounds: 23 | Models: 0 | Predictions: 0

Property pIGC50: 60-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

Compounds: 23 | Models: 5 | Predictions: 5

1: All compounds

Regression model (regression)

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Name Type n

R2

σ

Training training 23 0.371 0.674
2: Subsets VI, VIII, XI, XII

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 7 0.730 0.225
3: Subsets I, II, III, IV, V, VII, IX, X

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 16 0.682 0.439
4: Subsets I, II, III, IV, V, VII, IX, X

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 15 0.876 0.276
5: Subsets VI, VIII, XI, XII

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 8 0.758 0.209

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Title: Schultz, T.W.; Moulton, B.A. Structure-activity relationships for nitrogen-containing aromatic molecules. Environ. Toxicol. Chem. 1985, 4, 3, 353–359.
Abstract: 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 Kow) 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 Kow 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.
URI: http://hdl.handle.net/10967/44
http://dx.doi.org/10.15152/QDB.44
Date: 2012-05-23


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