James .P. Hickey

Use of Linear Solvation Energy Relationship (LSER) to Estimate Metal Baseline Aquatic Toxicity.

US Geological Survey, Great Lakes Science Center, 1451 Green Road, Ann Arbor, MI 48105-3501, USA. Tel: 313-994-3331x233, Fax: 313-994-8780, E-mail: James_Hickey@usgs.gov

Main group and heavy metal elemental and functional group LSER variable values have been developed and applied to the estimation of contaminant environmental behavior such as baseline toxicity using LSER equations available in the literature. LSER is a powerful predictive quantitative structure-activity relationship (QSAR) model for many types of solute/solvent interaction-dependent chemical properties (as XYZ). These properties are related to molecular structure through component contributions to the energy required to stabilize a solvent-molecule envelope around a solute (as mVi/100) and the energies gained/lost from solute-medium electrostatic (as sp*) and hydrogen bonds (as bbm, aam). The form of the general equation used in these studies is: XYZ = XYZo + mVi/100 + sp* + bbm + aam. Development and refinement of main group and heavy metal LSER variable values permit a broader application of this accurate environmental QSAR model.

Key Words: QSAR, LSER, heavy metals, main group

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