Stoyanova-Slavova, Iva B.; Slavov, Svetoslav H.; Pearce, Bruce; Buzatu, Dan A.; Beger, Richard D.; Wilkes, Jon G. published the artcile< Partial least square and k-nearest neighbor algorithms for improved 3D quantitative spectral data-activity relationship consensus modeling of acute toxicity>, Electric Literature of 3964-57-6, the main research area is acute toxicity modeling QSDAR; 3D quantitative spectral data-activity relationship (QSDAR); Aquatic toxicology; Computational toxicology; Consensus modeling; Multivariate statistic.
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.
Environmental Toxicology and Chemistry published new progress about Acute toxicity. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Electric Literature of 3964-57-6.
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