Evaluation of in silico models for the identification of respiratory sensitizers was written by Dik, Sander;Ezendam, Janine;Cunningham, Albert R.;Carrasquer, Carl Alex;van Loveren, Henk;Rorije, Emiel. And the article was included in Toxicological Sciences in 2014.Name: Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate The following contents are mentioned in the article:
Low mol. weight (LMW) respiratory sensitizers can cause occupational asthma but due to a lack of adequate test methods, prospective identification of respiratory sensitizers is currently not possible. This article presents the evaluation of structure-activity relationship (SAR) models as potential methods to prospectively conclude on the sensitization potential of LMW chems. The predictive performance of the SARs calculated from their training sets was compared to their performance on a dataset of newly identified respiratory sensitizers and nonsensitizers, derived from literature. The predictivity of the available SARs for new substances was markedly lower than their published predictive performance. For that reason, no single SAR model can be considered sufficiently reliable to conclude on potential LMW respiratory sensitization properties of a substance. The individual applicability domains (ADs) of the models were analyzed for adequacies and deficiencies. Based on these findings, a tiered prediction approach is subsequently proposed. This approach combines the two SARs with the highest pos. and neg. predictivity taking into account model specific chem. AD issues. The tiered approach provided reliable predictions for one-third of the respiratory sensitizers and nonsensitizers of the external validation set compiled by the authors. For these chems., a pos. predictive value of 96% and a neg. predictive value of 89% were obtained. The tiered approach was not able to predict the other two-thirds of the chems., meaning that addnl. information is required and that there is an urgent need for other test methods, e.g., in chemico or in vitro, to reach a reliable conclusion. This study involved multiple reactions and reactants, such as Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate (cas: 6413-10-1Name: Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate).
Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate (cas: 6413-10-1) belongs to dioxole derivatives. Dioxoles, particularly fluorinated dioxoles, are used as co-monomers to make polymers that find use in forming protective coatings for chemical resistance. 1,3-Benzodioxole can be synthesized from catechol with disubstituted halomethanes.Name: Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate
Referemce:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem