Practical Considerations on the Use of Predictive Models for Regulatory Purposes was written by Tunkel, Jay;Mayo, Kelly;Austin, Carlye;Hickerson, Amy;Howard, Philip. And the article was included in Environmental Science and Technology in 2005.Recommanded Product: 763-69-9 The following contents are mentioned in the article:
Interest in the use of quant. structure-activity relationships (QSAR) for regulatory purposes has grown steadily over the years; many models have been evaluated under guidance and acceptability criteria defined at the Mar. 2002 Setubal Workshop (Portugal). This work explored practical issues related to using QSAR for regulatory purposes with results obtained from rat oral lethality and fish acute toxicity estimates generated from computational models (TOPKAT, MCASE, OASIS, ECOSAR). Using data submitted under the USEPA High Production Volume (HPV) Challenge Program, results on the quality of estimations were compared using a standard statistical review and an addnl. classification approach in which hazard predictions were grouped using well-defined regulatory criteria (USEPA New Chem. Program). Results indicated an evaluation of the regulatory applicability and predictive power of a model ultimately depends on the specific criteria used in the assessment process. This work also discusses practical difficulties associated with defining the domain of a predictive model using estimates of 4 ready biodegradation models and exptl. data submitted under the EPA New Chem. program. Results suggested the method a model uses for its predictions is as important as the training set in determining its domain of applicability. Together, these results highlighted challenges associated with developing reliable, easily applied acceptability criteria for the regulatory use of QSAR models. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9Recommanded Product: 763-69-9).
Ethyl 3-ethoxypropanoate (cas: 763-69-9) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.Recommanded Product: 763-69-9
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics