Ecological structure-activity relationships

United States Environmental Protection Agency (2011) Methodology document for the ecological Structure-Activity Relationship Model (ECOSAR) Class Program MS-Windows Version 1.1 Office of Pollution Prevention and Toxics, Washington, DC. http //www.epa.gov/ oppt/newchems/tools/ecosartechfinal.pdf. Accessed 09 Mar 2012... 

The US EPA Ecological Structure Activity Relationships (ECOSAR ) Class Program estimates the aquatic toxicity of industrial chemicals, in particular... 

ERA ECOSAR, ecological structure activity relationships. http //www.epa.gov/opptintr/newchems/21ecosar.htm. 

US Environmental Protection Agency (2011) Ecological Structure Activity Relationships (ECOSAR) http //www.epa. gov/oppt/newchems/tools /21ecosar.htm (last accessed 14 September 2011). 

ECOSAE Ecological Structure Activity Relationships (ECOSAE) (http // www.epa.gov/oppt/newchems/tools/21ecosar.htm) predicts the toxicity of industrial chemicals to aquatic organisms such as fish, invertebrates, and algae, and estimates a compound s acute and chronic toxicity. Its QSAR database contains more than 100 models developed for 42 chemical classes [86]. 

Ecological Structure-Activity Relationships (ECOSAR) This model is used to predict aquatic toxicity, an increasingly important component of the EPA risk assessment program. The EPA has a large information database for chemicals that have been the subject of PMN, but for which the PMN was submitted as confidential business information (CBI). This represents just one example where relying on the model alone will not predict the EPA s response to the submission. 

Gerhart, D. J., Bondura, M. E., and Commito, J. A. (1991). Inhibition of sunfish feeding by defensive steroids from aquatic beetles structure-activity relationships. Journal of Chemical Ecology 17,1363-1370. 

Vernet-Maury, E., Polak, E. H., and Demael, A. (1984). Structure-activity relationship of stress-inducing odorants in the rat. Journal of Chemical Ecology 10, 1007-1018. 

Comber, M.H.I., Walker, J.D., Watts, C. and Hermens, J. (2003) Quantitative structure-activity relationships for predicting potential ecological hazard of organic chemicals for use in regulatory risk assessments. Environ Toxicol Chem, 22, 1822-1828. 

Whatever methods are employed to link assessment end points with measures of effect, it is important to apply the methods in a manner consistent with sound ecological and toxicological principles. For example, it is inappropriate to use structure-activity relationships to predict toxicity from chemical structure unless the chemical under consideration has a similar mode of toxic action to the reference chemicals. Similarly extrapolations from upland avian species to waterfowl may be more credible if factors such as differences in food preferences, physiology, and seasonal behavior (e.g., mating and migration habits) are considered. 

Bradbury, S.P., Quantitative structure-activity-relationships and ecological risk assessment an overview of predictive aquatic toxicology research, Toxicol. Lett., 79, 229-237, 1994. 

Cronin MTD, Walker JD, Jaworska JS, et al. (2003) Use of quantitative structure-activity relationships in international decision-making frameworks to predict ecological effects and environmental fate of chemical substances. Environmental Health Perspectives IT. 1376-1390. 

Ecological effects data may come from a variety of sources. Relevant sources of information include field observations (e.g., fish or bird kills, changes in aquatic community structure), field tests (e.g., microcosm or mesocosm tests), laboratory tests (e.g., single species or microcosm tests), and chemical structure-activity relationships. Available information on ecological effects can help focus the assessment on specific stressors and on ecological components that should be evaluated. 

Data from both field observations and experiments in controlled settings can be used to evaluate ecological effects. In some cases, such as for chemicals that have yet to be manufactured, test data for the specific stressor are not available. Quantitative structure-activity relationships (QSARs) are useful in these situations (Auer et al. 1990, Clements et al. 1988, McKim et al. 1987). 

What do we mean by follow-up Let us assume that the natural product just isolated is of some interest, that is to say, it may have some biological activity worthy of further examination, it may represent a novel structure, or it may be of interest for ecological or chemotaxonomic reasons. In each case, we may want more of the compound, or analogs, biosynthetic precursors, and other related metabolites. If the compound is biologically active, we may look to these related compounds to provide structure-activity relationship data, for compounds that are more active, more chemically or metabolically stable, or in commercial terms will strengthen the patent position of the original compound by describing the wider family of metabolites. 

Auer, C.M. Gould, D.H. J. Envir. Sci. Hlth. 1987, C5(l), 29-71. Toxic Substances Control Act, Public Law 94-469, October 11, 1976. Structure-Activity Relationships in Toxicology and Ecotoxicology An Assessment. European Chemical Industry Ecology and Toxicology Center, Brussels, February 24, 1986, Monograph No. 8, 86 pages ISSN 0773-6347. 

Fig. 1 The workflow of structure-activity relationships involving conceptual and computational density functional theory through molecular frontier information (e.g., HOMO and LUMO), which are primarily employed as electronegativity (x) and chemical hardness (rf) indices and are then combined to form chemical power (x/2 y) and electrophilicity (x l2rj) reactivity measures. These values are correlated with observed biological and ecological activity (A) to provide the QSAR models (A ) to finally produce ligand progress curves (L) that provide a hierarchy of chemical reactivity principles involved in biological activity within a given DFT computational framework and species of interest...

Plummer EL, Cardis AB, Martinez AJ, Van Saun WA, Palmere RM, Pincus DS, Stewart RR (1983) Pyrethroid insecticides derived from substituted biphenyl-3-methods. Pestic Sci 14 560-570 Porcelli C, Roncaglioni A, Ghana A, Boriani E, Benfenati A (2007) A protocol for quantitative structure, activity relationship (QSAR) for regulatory purposes the example of DEMETRA. In Environmental fate and ecological effects of pesticides, symposium pesticide chemistry, 13th, Piacenza, Italy, Sept 3-6, 2007, pp 669-674. 

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