title: Is diacetyl a respiratory sensitizer? A reconsideration using QSAR, QMM, and competition experiments.
abstract: Concerns have been raised that diacetyl (DA) might be a respiratory sensitizer based on its LUMO energy similar to that of the respiratory allergen toluene-2,4-diisocyanate (TDI) and results of a local lymph node assay (LLNA) that reported an EC3 of 1.9%. To better understand the concerns, we performed a systematic literature review and experimental competition reactions between DA and TDI. The experimental evidence demonstrates that DA is at least 400-fold less reactive than TDI. The literature review finds evidence that the EC3 for DA is actually >11%. We conclude that DA is unlikely to have significant respiratory sensitization potential.
authors.affiliation: Department of Chemistry, Wesleyan University , Hall-Atwater Laboratories, 52 Lawn Avenue, Middletown, Connecticut 06459-0180, United States.
authors.forename: J J
authors.initials: JJ
authors.lastname: Dworak
authors.forename: D W
authors.initials: DW
authors.lastname: Roberts
authors.forename: M A
authors.initials: MA
authors.lastname: Calter
authors.forename: C A
authors.initials: CA
authors.lastname: Fields
authors.forename: J
authors.initials: J
authors.lastname: Borak
mesh_terms: D000485:Allergens / Q000009:adverse effects* / Q000737:chemistry; D000818:Animals; D001667:Binding, Competitive / Q000187:drug effects; D003931:Diacetyl / Q000009:adverse effects* / Q000737:chemistry; D006801:Humans; D023441:Local Lymph Node Assay; D008198:Lymph Nodes / Q000187:drug effects*; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D012130:Respiratory Hypersensitivity / Q000139:chemically induced*; D014051:Toluene 2,4-Diisocyanate / Q000009:adverse effects / Q000737:chemistry; D018675:Toxicity Tests
chemical_list: D000485:Allergens; D014051:Toluene 2,4-Diisocyanate; D003931:Diacetyl