Abstract
The structure-activity relationships between toxicity (log BR), monitored as cell population growth of Tetrahymena pyriformis and a number of molecular descriptors including the log 1-octanol/water partition coefficient (log Kow), the electronic field effect (F), and the ability to donate hydrogen (Hd) have been examined for a series of para-substituted phenols. The equation log BR = 0.6849 (log Kow) + 0.9439 (F) + 0.3373 (Hd) -1.3764, n = 29 has been found to be a good model for these derivatives and explains 91.1% of toxicity variability. Four derivatives, however, were found to lie outside the 95% confidence interval. The nitro, amino, and azophenyl derivatives were more toxic than predicted and the carboxyl derivative was less toxic than predicted.
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Schultz, T.W., Riggin, G.W., Wesley, S.K. (1987). Structure-Activity Relationships for Para-Substituted Phenols. In: Kaiser, K.L.E. (eds) QSAR in Environmental Toxicology - II. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-3937-0_25
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DOI: https://doi.org/10.1007/978-94-009-3937-0_25
Publisher Name: Springer, Dordrecht
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