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Estimation of environmental properties for inorganic compounds using LSER

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Abstract

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.

Suggested Citation

Hickey, J.P., 1999, Estimation of environmental properties for inorganic compounds using LSER, in Preprints of Extended Abstracts presented at the 217th ACS National Meeting, v. 39, p. 154-157.

Publication type Conference Paper
Publication Subtype Abstract or summary
Title Estimation of environmental properties for inorganic compounds using LSER
Volume 39
Year Published 1999
Language English
Publisher American Chemical Society, Division of Environmental Chemistry
Publisher location Cape Girardeau, MO
Contributing office(s) Great Lakes Science Center
Description p. 154-157
Larger Work Type Report
Larger Work Subtype Other Report
Larger Work Title Preprints of Extended Abstracts presented at the 217th ACS National Meeting
First page 154
Last page 157
Additional publication details