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

Abstract

Abstract 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.