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Cajina-Quezada, M.; Schultz, T.W. Structure-toxicity relationships for selected weak acid respiratory uncouplers. Aquat. Toxicol. 1990, 17, 3, 239–252.

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Cajina-Quezada, M.; Schultz, T.W. Structure-toxicity relationships for selected weak acid respiratory uncouplers. Aquat. Toxicol. 1990, 17, 3, 239–252.

QDB archive DOI: 10.15152/QDB.27   DOWNLOAD

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Property pIGC50: 48-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

Compounds: 33 | Models: 1 | Predictions: 2

1: All chemicals

Regression model (regression)

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Name Type n

R2

σ

Training training 27 0.883 0.198
Validation external validation 3 0.672 0.761

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Title: Cajina-Quezada, M.; Schultz, T.W. Structure-toxicity relationships for selected weak acid respiratory uncouplers. Aquat. Toxicol. 1990, 17, 3, 239–252.
Abstract: The relative biological response (log BR) for each of 30 select substituted phenols and anilines was evaluated using the 48-h Tetrahymena pyriformis population growth test system. Simple linear regression analysis of log BR versus log Kow (1-octanol/water partition coefficient) was used to formulate a quantitative structure-activity relationship (QSAR). The equation, log BR = 0.438 (log Kow) + 0.157; n = 27, r2 = 0.933, s = 0.151, f = 348.02, is a highly predictive model. An evaluation of data on fathead minnow mortality for these same compounds shows a similar QSAR, log LC50 = -0.590 (log Kow) - 3.247; n = 11, r2 = 0.917, s = 0.287, f = 99.04. These relationships are the respective QSARs for the respiratory uncoupling mechanism of action of selected weak acids. Moreover, the toxic response in the two systems are highly correlated (r2 = 0.915).
URI: http://hdl.handle.net/10967/27
http://dx.doi.org/10.15152/QDB.27
Date: 2012-05-23


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