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Full-Text Articles in Natural Resources Management and Policy
Overview Of Data And Conceptual Approaches For Derivation Of Quantitative Structure-Activity Relationships For Ecotoxicological Effects Of Organic Chemicals, Steven P. Bradbury, Christine L. Russom, Gerald T. Ankley, T. Wayne Schultz, John D. Walker
Overview Of Data And Conceptual Approaches For Derivation Of Quantitative Structure-Activity Relationships For Ecotoxicological Effects Of Organic Chemicals, Steven P. Bradbury, Christine L. Russom, Gerald T. Ankley, T. Wayne Schultz, John D. Walker
Steven P. Bradbury
The use of quantitative structure–activity relationships (QSARs) in assessing potential toxic effects of organic chemicals on aquatic organisms continues to evolve as computational efficiency and toxicological understanding advance. With the everincreasing production of new chemicals, and the need to optimize resources to assess thousands of existing chemicals in commerce, regulatory agencies have turned to QSARs as essential tools to help prioritize tiered risk assessments when empirical data are not available to evaluate toxicological effects. Progress in designing scientifically credible QSARs is intimately associated with the development of empirically derived databases of well-defined and quantified toxicity endpoints, which are based on …
Predicting Modes Of Toxic Action From Chemical Structure: Acute Toxicity In The Fathead Minnow (Pimephales Promelas), Steven P. Bradbury, Christine L. Russom, Steven J. Broderius, Dean E. Hammermeister, Robert A. Drummond
Predicting Modes Of Toxic Action From Chemical Structure: Acute Toxicity In The Fathead Minnow (Pimephales Promelas), Steven P. Bradbury, Christine L. Russom, Steven J. Broderius, Dean E. Hammermeister, Robert A. Drummond
Steven P. Bradbury
In the field of aquatic toxicology, quantitative structure-activity relationships (QSARs) have developed as scientifically credible models for predicting the toxicity of chemicals when little or no empirical data are available. In recent years, there has been an evolution of QSAR development and application from that of a chemical-class perspective to one that is more consistent with assumptions regarding modes of toxic action. The objective of this research was to develop procedures that relate modes of acute toxic action in the fathead minnow (Pimephales promelas) to chemical structures and properties. An empirically derived database for diverse chemical structures of acute toxicity …
Quantitative Structure-Activity Relationships For Polychlorinated Hydroxybiphenyl Estrogen Receptor Binding Affinity: An Assessment Of Conformer Flexibility, Steven P. Bradbury, Ovanes G. Mekenyan, Gerald T. Ankley
Quantitative Structure-Activity Relationships For Polychlorinated Hydroxybiphenyl Estrogen Receptor Binding Affinity: An Assessment Of Conformer Flexibility, Steven P. Bradbury, Ovanes G. Mekenyan, Gerald T. Ankley
Steven P. Bradbury
A diverse group of xenobiotics has a high binding affinity to the estrogen receptor (ER), suggesting that it can accommodate large variability in ligand structure. Relationships between xenobiotic structure, binding affinity, and estrogenic response have been suggested to be dependent on the conformational structures of the ligands. To explore the influence of conformational flexibility on ER binding affinity, a quantitative structure—activity relationship (QSAR) study was undertaken with estradiol, diethylstilbestrol, and a set of polychlorinated hydroxybiphenyls (PCHBs) of environmental concern. Although the low-energy minima of the PCHB congeners suggested that interconversions among conformers were likely, the electronic parameters associated with the …