Model selection for complex systems involving polynuclear species

1-hydroxyethylidene-1,1-bisphosphonic acid (HEDP) is a phosphonate chelate with several diagnostic and therapeutic applications. Previous studies have indicated that calcium complex aggregation occurs in the basic range of pH; results from this study indicate that complex aggregation occurs throughout the physiological range of pH as well. Calcium complex formation data were used for PQ analyses and plots of the derivative of Z with respect to total diphosphonate at constant free calcium ion concentration were shown to provide valuable information with regard to model selection. A link-addition stepwise complex formation model was shown to be most appropriate; a robust feature of all aggregate formation models examined is a strong pH dependence of polynuclear complex formation in the pH range 5.5–7.0.