The prediction of biodegradability by the use of quantitative structure–activity relationships: Correlation of biological oxygen demand with atomic charge difference†

The use of quantitative structure—activity relationships for the prediction of bioaccumulation, toxicity and biodegradability is briefly surveyed. A new parameter—the difference of the modulus of atomic charge across a selected bond in a molecule—is shown to correlate extremely well with 5-day biological oxygen demand for several series of compounds; furthermore, the equations for the several series are then combined to give a single, all-embracing correlation for the quantitative prediction of biodegradability.

[1]  H. Esser.  A review of the correlation between physicochemical properties and bioaccumulation , 1986 .

[2]  A. Verloop,et al.  Development and Application of New Steric Substituent Parameters in Drug Design , 1976 .

[3]  P. Gerike,et al.  A correlation study of biodegradability determinations with various chemicals in various tests. , 1979, Ecotoxicology and environmental safety.

[4]  C. Gardner Swain,et al.  Field and resonance components of substituent effects , 1968 .

[5]  K. Kaiser,et al.  Toxicities of selected phenols to fermentative and oxidative yeasts , 1983, Bulletin of environmental contamination and toxicology.

[6]  Katsuichiro Komatsu,et al.  van der Waals Volume and the Related Parameters for Hydrophobicity in Structure-Activity Studies , 1976 .

[7]  P. Pitter.  Determination of biological degradability of organic substances , 1976 .

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

[9]  Y. Urushigawa,et al.  Chemico-biological interactions in biological purification systems V. Relation between biodegradation rate constants of aliphatic alcohols by activated sludge and their partition coefficients in a 1-octanol-water system , 1979 .

[10]  N. L. Wolfe,et al.  Microbial Transformation of Esters of Chlorinated Carboxylic Acids , 1984, Applied and environmental microbiology.

[11]  P. Pitter,et al.  Correlation of Microbial Degradation Rates with the Chemical Structure , 1985 .

[12]  Sujit Banerjee,et al.  Development of a general kinetic model for biodegradation and its application to chlorophenols and related compounds. , 1984, Environmental science & technology.

[13]  J. Topliss,et al.  Chance correlations in structure-activity studies using multiple regression analysis , 1972 .