Goel, Reema;Reilly, Samantha M.;Valerio, Luis G. Jr. published 《A Computational Approach for Respiratory Hazard Identification of Flavor Chemicals in Tobacco Products》. The research results were published in《Chemical Research in Toxicology》 in 2022.SDS of cas: 2444-46-4 The article conveys some information:
Flavor chems. contribute to the appeal and toxicity of tobacco products, including electronic nicotine delivery systems (ENDS). The assortment of flavor chems. available for use in tobacco products is extensive. In this study, a chem.-driven computational approach was used to evaluate flavor chems. based on intrinsic hazardous structures and reactivity of chems. A large library of 3012 unique flavor chems. was compiled from publicly available information. Next, information was computed and collated based on their (1) physicochem. properties, (2) Global Harmonization System (GHS) health hazard classification, (3) structural alerts linked to the chem.’s reactivity, instability, and/or toxicity, and (4) common substructure shared with FDA’s harmful and potentially harmful constituents (HPHCs) flavor chems. that are respiratory toxicants. Computational anal. of the constructed flavor library flagged 638 chems. with GHS classified respiratory health hazards, 1079 chems. with at least one structural alert, and 2297 chems. with substructural similarity to FDA’s established and proposed list of HPHCs. A subsequent anal. was performed on a subset of 173 chems. in the flavor library that are respiratory health hazards, contain structural alerts as well as flavor HPHC substructures. Four general toxicophore structures with an increased potential for respiratory toxicity were then identified. In summary, computational methods are efficient tools for hazard identification and understanding structure-toxicity relationship. With appropriate context of use and interpretation, in silico methods may provide scientific evidence to support toxicol. evaluations of chems. in or emitted from tobacco products.N-Vanillylnonanamide (cas: 2444-46-4) were involved in the experimental procedure.
N-Vanillylnonanamide(cas:2444-46-4) has antifouling properties.SDS of cas: 2444-46-4 It acts as an nicotinamide adenine dinucleotide phosphate (NADPH) inhibitor.N-Vanillylnonanamide has been used for the preparation of spicules.
Reference:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics