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Using metal-ligand binding characteristics to predict metal toxicity: Quantitative ion character-activity relationships (QICARs)
Newman, Michael C. McCloskey, John T. Tatara, Christopher
Newman, Michael C.
McCloskey, John T.
Tatara, Christopher
Abstract
Ecological risk assessment can be enhanced with predictive models for metal toxicity. Modelings of published data were done under the simplifying assumption that intermetal trends in toxicity reflect relative metal-ligand complex stabilities. This idea has been invoked successfully since 1904 but has yet to be applied widely in quantitative ecotoxicology. Intermetal vends in toxicity were successfully modeled with ion characteristics reflecting metal binding to ligands for a wide range of effects. Most models were useful for predictive purposes based on an F-ratio criterion and cross-validation, but anomalous predictions did occur in speciation was ignored in general, models for metals with the same valence (i.e., divalent metals) were better than those combining mono-, di-, and trivalent metals. The softness parameter (sigma(p)) and the absolute value of the log of the first hydrolysis constant (\log K-OH\) were especially useful in model construction. Also, Delta E-o contributed substantially to several of the two-variable models. In contrast, quantitative attempts to predict metal interactions in binary mixtures based on metal-ligand complex stabilities were not successful.
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1998
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envhper00541_0161.pdf
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Aquatic Health Sciences Peer-Reviewed Articles, MICROTOX(R) BIOLUMINESCENCE ASSAY; INVITRO CYTO-TOXICITY; RELATIVE TOXICITY; DAPHNIA-MAGNA; HEAVY-METALS; FRESH-WATER; CELL-LINES; FISH; SOFTNESS
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Newman, M. C., McCloskey, J. T., & Tatara, C. P. (1998). Using metal-ligand binding characteristics to predict metal toxicity: quantitative ion character-activity relationships (QICARs). Environmental Health Perspectives, 106(Suppl 6), 1419–1425.
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Virginia Institute of Marine Science