Are In Silico Approaches Applicable As a First Step for the Prediction of e-Liquid Toxicity in e-Cigarettes? was written by Zarini, Daniele;Sangion, Alessandro;Ferri, Emanuele;Caruso, Enrico;Zucchi, Sara;Orro, Alessandro;Papa, Ester. And the article was included in Chemical Research in Toxicology in 2020.Electric Literature of C6H10O2 This article mentions the following:
Recent studies have raised concerns about e-cigarette liquid inhalation toxicity by reporting the presence of chems. with European Union CLP toxicity classification. In this scenario, the regulatory context is still developing and is not yet up to date with vaping current reality. Due to the paucity of toxicol. studies, robust data regarding which components in tent. In this study we applied computational methods for studied chems. as a useful tool for predicting the acute toxicity of chems. contained in e-liquids The purpose of t the potential health concerns associated with e-liquid ingredients, (b) to prioritize e-liquid ingredients by calculating the e-tox index, and (c) to estimate acute toxicity of e-liquid mixtures QSAR models were generated using QSARINS software to fill the acute toxicity data gap of 264 e-liquid ingredients. As a second step, the potential acute toxicity of e-liquids mixtures was evaluated. Our preliminary data suggest that a computational approa serve as a roadmap to enable regulatory bodies to better regulate e-liquid composition and to contribute to consumer health protection. In the experiment, the researchers used many compounds, for example, 5-Ethyldihydrofuran-2(3H)-one (cas: 695-06-7Electric Literature of C6H10O2).
5-Ethyldihydrofuran-2(3H)-one (cas: 695-06-7) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is 绾?valerolactone.Electric Literature of C6H10O2
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics