On May 31, 2007, Toropov, Andrey A.; Benfenati, Emilio published an article.Safety of 2,2′,2”-(1,3,5-Triazinane-1,3,5-triyl)triethanol The title of the article was Optimization of correlation weights of SMILES invariants for modeling oral quail toxicity. And the article contained the following:
The SMILES (simplified mol. input line entry system) nomenclature was used to elucidate the mol. structure in constructing the quant. structure-property/activity relationships (QSPR/QSAR) for predicting quail toxicity after oral exposure. The presence of chem. elements in different electronic states (e.g., C, c, O, o, Cl, Br, etc.) and of different covalent bonds (i.e., -,=, and #) was used as local invariants. Combinations of different presence/absence codes for local features of the SMILES were used as global invariants. The statistical characteristics of this model are n = 97, r2 = 0.755, s = 0.445, F = 293 (training set); n = 18, r2 = 0.731, s = 0.587, F = 43 (test set). The experimental process involved the reaction of 2,2′,2”-(1,3,5-Triazinane-1,3,5-triyl)triethanol(cas: 4719-04-4).Safety of 2,2′,2”-(1,3,5-Triazinane-1,3,5-triyl)triethanol
The Article related to qsar optimization smiles invariant model quail toxicity, Toxicology: Methods (Including Analysis) and other aspects.Safety of 2,2′,2”-(1,3,5-Triazinane-1,3,5-triyl)triethanol
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Alcohols – Chemistry LibreTexts