Structure-activity relationships for mono alkylated or halogenated phenols. 1987

T W Schultz, and M Cajina-Quezada

The quantitative structure-activity relationships between toxicity (log BR), monitored as cell population growth, and two molecular descriptors, the log 1-octanol/water partition coefficient (log Kow) and the Hammett sigma constant (sigma) or the ionization parameter (pKa) for a series of 17 ortho-, meta- and para-substituted alkylated or halogenated phenols have been examined. The equation: log BR = 0.7998 (log Kow) + 1.2447 (sigma) - 1.5538; r2 = 0.897 s = 0.170 has been found to be an excellent planar model for these chemicals. This model uses the para-position sigma constant as the estimator of ortho-position electronic effects. A similar equation: log BR = 0.7845 (log Kow) - 0.3702 (pKa) + 2.1144; r2 = 0.860 s = 0.199 has been developed using pKa in place of sigma.

UI MeSH Term Description Entries
D010636 Phenols Benzene derivatives that include one or more hydroxyl groups attached to the ring structure.
D002733 Chlorophenols Phenols substituted with one or more chlorine atoms in any position. Chlorophenol,Hydroxychlorobenzenes
D013329 Structure-Activity Relationship The relationship between the chemical structure of a compound and its biological or pharmacological activity. Compounds are often classed together because they have structural characteristics in common including shape, size, stereochemical arrangement, and distribution of functional groups. Relationship, Structure-Activity,Relationships, Structure-Activity,Structure Activity Relationship,Structure-Activity Relationships
D013769 Tetrahymena pyriformis A species of ciliate protozoa used extensively in genetic research. Tetrahymena pyriformi,pyriformi, Tetrahymena

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