STP1007

    Structure-Toxicity Relationships of Para-Position Alkyl- and Halogen-Substituted Monoaromatic Compounds

    Published: Jan 1988


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    Abstract

    The relative toxicity of 46 para-position alkyl- and halogen-substituted pyridines, cyanobenzenes, nitrobenzenes, phenols, benzyl alcohols, and benzaldehydes was determined by measuring the population growth impairment (log BR) of the ciliate Tetrahymena pyriformis. The 1-octanol/water partition coefficient (log KOW)-dependent quantitative structure-activity relationship (QSAR) for the pyridines, cyanobenzenes, and nitrobenzenes is log BR = 0.8222 (log KOW) - 1.7889; n = 19, r2 = 0.937, and s = 0.155. A similar QSAR for the phenols, benzyl alcohols, and benzaldehydes is log BR = 0.6360 (log KOW) - 1.2012; n = 27, r2 = 0.726, and s = 0.284 (where n = the number of data points; r2 = the coefficient of determination; and s = root mean square.) The predictability of the latter QSAR is improved by the addition of the orthogonal field electronic parameter F. The resulting QSAR is log BR = 0.7891 (log KOW) + 0.6793 (F) - 1.7457; n = 27, r2= 0.925, and s = 0.163.

    Keywords:

    quantitative structure-activity relationships, toxicity, monoaromatic chemicals, 1-octanol/water partition coefficient, electronic parameters, Tetrahymena pyriformis, narcosis, polar narcosis, aquatic toxicology


    Author Information:

    Schultz, TW
    Associate professor, research assistant, College of Veterinary Medicine, The University of Tennessee, Knoxville, TN

    Cajina-Quezada, M
    Associate professor, research assistant, College of Veterinary Medicine, The University of Tennessee, Knoxville, TN

    Chang, M
    Associate professor, research assistant, College of Veterinary Medicine, The University of Tennessee, Knoxville, TN

    Lin, DT
    Associate professor, research assistant, College of Veterinary Medicine, The University of Tennessee, Knoxville, TN

    Jain, R
    Associate professor, research assistant, College of Veterinary Medicine, The University of Tennessee, Knoxville, TN


    Paper ID: STP10304S

    Committee/Subcommittee: E47.01

    DOI: 10.1520/STP10304S


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