Quantitative structure-activity relationship (QSAR) modeling of EC50 of aquatic toxicities for Daphnia magna was written by Katritzky, Alan R.;Slavov, Svetoslav H.;Stoyanova-Slavova, Iva S.;Kahn, Iiris;Karelson, Mati. And the article was included in Journal of Toxicology and Environmental Health in 2009.Product Details of 763-69-9 The following contents are mentioned in the article:
The exptl. EC50 toxicities toward Daphnia magna for a series of 130 benzoic acids, benzaldehydes, phenylsulfonyl acetates, cycloalkane-carboxylates, benzanilides, and other esters were studied using the Best multilinear regression algorithm (BMLR) implemented in CODESSA. A modified quant. structure-activity relationships (QSAR) procedure was applied guaranteeing the stability and reproducibility of the results. Separating the initial data set into training and test subsets generated three independent models with an average R2 of.735. A five-descriptor general model including all 130 compounds, constructed using the descriptors found effective for the independent subsets, was characterized by the following statistical parameters: R2 =.712; R2cv =.676; F = 61.331; s2 = 0.6. The removal of two extreme outliers improved significantly the statistical parameters: R2 =.759; R2cv =.728; F = 77.032; s2 = 0.499. The sensitivity of the general model to chance correlations was estimated by applying a scrambling procedure involving 20 randomizations of the original property values. The resulting R2 =.192 demonstrated the high robustness of the model proposed. The descriptors appearing in the obtained models are related to the biochem. nature of the adverse effects. An addnl. study of the EC50/LC50 relationship for a series of 28 compounds (part of our general data set) revealed that these endpoints correlated with R2 =.98. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9Product Details of 763-69-9).
Ethyl 3-ethoxypropanoate (cas: 763-69-9) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Polyesters are important plastics, with monomers linked by ester moieties. Esterification is the general name for a chemical reaction in which two reactants (typically an alcohol and an acid) form an ester as the reaction product. Esters are common in organic chemistry and biological materials.Product Details of 763-69-9
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