Partial least square and k-nearest neighbor algorithms for improved 3D quantitative spectral data-activity relationship consensus modeling of acute toxicity was written by Stoyanova-Slavova, Iva B.;Slavov, Svetoslav H.;Pearce, Bruce;Buzatu, Dan A.;Beger, Richard D.;Wilkes, Jon G.. And the article was included in Environmental Toxicology and Chemistry in 2014.SDS of cas: 763-69-9 The following contents are mentioned in the article:
A diverse set of 154 chems. that included US Food and Drug Administration-regulated compounds tested for their aquatic toxicity in Daphnia magna were modeled by a 3-dimensional quant. spectral data-activity relationship (3D-QSDAR). Two distinct algorithms, partial least squares (PLS) and Tanimoto similarity-based k-nearest neighbors (KNN), were used to process bin occupancy descriptor matrixes obtained after tessellation of the 3D-QSDAR space into regularly sized bins. The performance of models utilizing bins ranging in size from 2 ppm × 2 ppm × 0.5 Å to 20 ppm × 20 ppm × 2.5 Å was explored. Rigorous quality-control criteria were imposed: 100 randomized 20% hold-out test sets were generated and the average R2test of the resp. models was used as a measure of their performance, and a Y-scrambling procedure was used to identify chance correlations. A consensus between the best-performing composite PLS model using 0.5 Å × 14 ppm × 14 ppm bins and 10 latent variables (average R2test = 0.770) and the best composite KNN model using 0.5 Å × 8 ppm × 8 ppm and 2 neighbors (average R2test = 0.801) offered an improvement of about 7.5% (R2test consensus = 0.845). Projection of the most frequently occurring bins on the standard coordinate space indicated that the presence of a primary or secondary amino group-substituted aromatic systems-would result in an increased toxic effect in Daphnia. The presence of a second aromatic ring with highly electroneg. substituents 5 Å to 7 Å apart from the first ring would lead to a further increase in toxicity. Environ Toxicol Chem 2014;33:1271-1282. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9SDS of cas: 763-69-9).
Ethyl 3-ethoxypropanoate (cas: 763-69-9) belongs to esters. Volatile esters with characteristic odours are used in synthetic flavours, perfumes, and cosmetics. Certain volatile esters are used as solvents for lacquers, paints, and varnishes. Acyl chlorides and acid anhydrides alcoholysis is another way to produce esters. Acyl chlorides and acid anhydrides react with alcohols to produce esters. Anydrous conditions are recommended since both acyl chlorides and acid anhydrides react with water.SDS of cas: 763-69-9
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Ester – an overview | ScienceDirect Topics