Relative toxicity of para-substituted phenols: log K/sub ow/ and pKa-dependent structure-activity relationships

Journal Article · Mon Jun 01 00:00:00 EDT 1987 · Bull. Environ. Contam. Toxicol.; (United States)

DOI:https://doi.org/10.1007/BF01609086· OSTI ID:5588552

Schultz, T W

The toxic response of the majority of industrial chemicals which are nonreactive and non -ionic can be quantitatively modeled by the 1-octanol/water partition coefficient (K/sub ow/) in a linear fashion following a log-log transformation of the data. The toxicity of phenols, however does not model by these same quantitative structure-activity relationships (QSAR). Earlier studies have shown that the addition of pKa as a second molecular descriptor improves the predictive capability of log K/sub ow/ QSAR. The predicted toxicity of phenol derivatives, which ionize poorly under the test conditions, is not significantly altered by using models in which pKa is not included. In an effort to systematically explore the extent to which such log K/sub ow/ and, log K/sub ow/ and pKa-dependent QSAR can be used to predict the biological activity of phenols, the first in a series of investigations was conducted using the rapid and inexpensive Tetrahymena population growth impairment assay to determine relative toxicity of 30 para-substituted derivatives.

• Research Organization: Univ. of Tennessee, Knoxville
• OSTI ID: 5588552
• Journal Information: Bull. Environ. Contam. Toxicol.; (United States), Journal Name: Bull. Environ. Contam. Toxicol.; (United States) Vol. 38:6; ISSN BECTA
• Country of Publication: United States
• Language: English

Related Subjects

560300* -- Chemicals Metabolism & Toxicology
63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTANT EFFECTS ON LIVING ORGS. AND BIOL. MAT.
ANIMALS
AROMATICS
CILIATA
GROWTH
HYDROXY COMPOUNDS
INHIBITION
INVERTEBRATES
MATHEMATICAL MODELS
MICROORGANISMS
ORGANIC COMPOUNDS
PHENOLS
POPULATION DYNAMICS
PROTOZOA
STRUCTURE-ACTIVITY RELATIONSHIPS
TETRAHYMENA
TOXICITY