Estimation of environmental properties for inorganic compounds using LSER

The Great Lakes Science Center has devised values for inorganic species for use in the environmental property- predictive quantitative structure-activity relationships (QSAR) Linear Solvation Energy Relationship (LSER). Property estimation has been difficult for inorganic species. In this presentation aqueous solubility, bioconcentration and acute aquatic toxicity are estimated for inorganic compounds using existing LSER equations. The best estimations arise from the most accurate description of predominant solution species, many within an order of magnitude. The toxicities also depend on an estimation of the bioactive amount and configuration. A number of anion/cation combinations (salts) still resist accurate property estimation, and the reasons currently are not understood. These new variable values will greatly extend the application and utility of LSER for the estimation of environmental properties.