title: Chemical applicability domain of the Local Lymph Node Assay (LLNA) for skin sensitization potency. Part 1. Underlying physical organic chemistry principles and the extent to which they are represented in the LLNA validation dataset.
authors.affiliation: School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool L3 3AF, United Kingdom. Electronic address: D.W.Roberts@ljmu.ac.uk.
authors.forename: D W
authors.initials: DW
authors.lastname: Roberts
authors.affiliation: Research Institute for Fragrance Materials, Inc., 50 Tice Boulevard, Woodcliff Lake, NJ 07677, USA.
authors.forename: A M
authors.initials: AM
authors.lastname: Api
authors.affiliation: DuPont Haskell Global Centers, 1090 Elkton Road, Newark, DE 19711, USA.
authors.forename: G
authors.initials: G
authors.lastname: Patlewicz
authors.affiliation: The University of Tennessee, College of Veterinary, 2407 River Drive, Knoxville, TN 37996, USA.
authors.forename: T W
authors.initials: TW
authors.lastname: Schultz
mesh_terms: D000279:Administration, Cutaneous; D000818:Animals; D057225:Data Mining; D016208:Databases, Factual; D017449:Dermatitis, Allergic Contact / Q000209:etiology* / Q000276:immunology; D004305:Dose-Response Relationship, Drug; D006168:Guinea Pigs; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D007509:Irritants / Q000737:chemistry / Q000378:metabolism / Q000633:toxicity*; D023441:Local Lymph Node Assay; D008198:Lymph Nodes / Q000187:drug effects* / Q000473:pathology; D008958:Models, Molecular; D015394:Molecular Structure; D012867:Skin / Q000187:drug effects* / Q000276:immunology / Q000378:metabolism; D012869:Skin Absorption; D013045:Species Specificity; D013329:Structure-Activity Relationship
chemical_list: D007509:Irritants
keywords: Electrophilicity; Hydrophobicity; Reactivity; Relative Alkylation Index (RAI); Skin penetration; Skin sensitization