Comparison of the QSAR models for toxicity and biodegradability of anilines and phenols.

Structure-activity models for toxicity and biodegradability of groups of m-anilines and p-phenols were developed and compared. Hydrophobicity was the most important property in determining toxicity. Whereas, electronic and steric properties were the more important in modeling biodegradation.

[1]  A. Bondi.  van der Waals Volumes and Radii , 1964 .

[2]  S. Bradbury,et al.  Predicting modes of toxic action from chemical structure: an overview. , 1994, SAR and QSAR in environmental research.

[3]  Mark T. D. Cronin,et al.  QSAR STUDY OF THE TOXICITY OF NITROBENZENES TO TETRAHYMENA PYRIFORMIS , 1995 .

[4]  D. D. Perrin,et al.  pKa prediction for organic acids and bases , 1981 .

[5]  R. Boethling,et al.  Expert systems survey on biodegradation of xenobiotic chemicals. , 1989, Ecotoxicology and environmental safety.

[6]  H. Govers,et al.  Quantitative structure-activity relationships for biodegradation. , 1990, Ecotoxicology and environmental safety.

[7]  G. Veith,et al.  Relationships between descriptors for hydrophobicity and soft electrophilicity in predicting toxicity. , 1993, SAR and QSAR in environmental research.

[8]  K. Kaiser,et al.  QSAR in Environmental Toxicology - II , 1984 .

[9]  S. Wold,et al.  Multivariate Data Analysis in Chemistry , 1984 .

[10]  H. Knackmuss,et al.  Chemical structure and biodegradability of halogenated aromatic compounds. Substituent effects on 1,2-dioxygenation of catechol. , 1978, The Biochemical journal.

[11]  Sujit Banerjee.  Interrelationship Between Biodegradability, Toxicity and Structure of Chlorophenols , 1987 .

[12]  A. Leo,et al.  Substituent constants for correlation analysis in chemistry and biology , 1979 .

[13]  T W Schultz,et al.  Quantitative structure-activity study of the toxicity of benzonitriles to the ciliate Tetrahymena pyriformis. , 1995, SAR and QSAR in environmental research.

[14]  S. Wold.  Validation of QSAR's , 1991 .

[15]  N. Wolfe,et al.  Structure-Activity Relationships in Microbial Transformation of Phenols , 1982, Applied and environmental microbiology.

[16]  T W Schultz,et al.  QSARs for monosubstituted phenols and the polar narcosis mechanism of toxicity. , 1992, Quality assurance.

[17]  John Aurie Dean,et al.  Lange's Handbook of Chemistry , 1978 .

[18]  W. Karcher,et al.  Predictions for existing chemicals-a multilateral QSAR project. , 1995, SAR and QSAR in environmental research.

[19]  S. J. Broderius,et al.  Relative Toxicity of Free Cyanide and Dissolved Sulfide Forms to the Fathead Minnow (Pimephales promelas) , 1977 .

[20]  T W Schultz,et al.  QSARs for monosubstituted anilines eliciting the polar narcosis mechanism of action. , 1991, The Science of the total environment.

[21]  Paul Geladi,et al.  Principal Component Analysis , 1987, Comprehensive Chemometrics.

[22]  J. Devillers,et al.  Practical applications of quantitative structure-activity relationships (QSAR) in environmental chemistry and toxicology , 1990 .

[23]  A. Musch,et al.  Quantitative structure-activity relationships in fish toxicity studies. Part 2: the influence of pH on the QSAR of chlorophenols. , 1981, Toxicology.

[24]  N. Wolfe,et al.  Relationship between properties of a series of anilines and their transformation by bacteria , 1987, Applied and environmental microbiology.

[25]  J Saarikoski,et al.  Relation between physicochemical properties of phenols and their toxicity and accumulation in fish. , 1982, Ecotoxicology and environmental safety.

[26]  James W. McFarland,et al.  Parabolic relation between drug potency and hydrophobicity , 1970 .

[27]  B. Kowalski,et al.  Partial least-squares regression: a tutorial , 1986 .