Structure–Activity Model of Chemicals That Cause Human Respiratory Sensitization

摘要: Abstract We report a structure–activity model of chemicals with the potential to cause respiratory allergy developed through CASE/MultiCASE systems. Chemicals documented elicit decrease in FEV 1 ≥20% within 24 h inhalation provocation challenge were used form learning set. Additional requirements for inclusion set that had at least two contiguous nonhydrogen atoms and nonmetallic. Forty met these criteria. The identified several “structural alerts” including isocyanate functionality (N≡C≡O), primary secondary amines, substituted aromatic moieties, distance descriptors. An external data-withholding exercise validate yielded sensitivity 0.95 specificity 0.95. This is applicable initial prediction sensitizing ability untested may provide mechanistic insight into process(es) sensitization.