title: Mechanism-Based QSAR Modeling of Skin Sensitization.
abstract: Many chemicals can induce skin sensitization, and there is a pressing need for non-animal methods to give a quantitative indication of potency. Using two large published data sets of skin sensitizers, we have allocated each sensitizing chemical to one of 10 mechanistic categories and then developed good QSAR models for the seven categories that have a sufficient number of chemicals to allow modeling. Both internal and external validation checks showed that each model had good predictivity.
authors.affiliation: School of Pharmacy & Biomolecular Sciences, Liverpool John Moores University , Byrom Street, Liverpool L3 3AF, United Kingdom.
authors.forename: J C
authors.initials: JC
authors.lastname: Dearden
authors.affiliation: School of Pharmacy, University of Wolverhampton , Wulfruna Street, Wolverhampton WV1 1LY, United Kingdom.
authors.forename: M
authors.initials: M
authors.lastname: Hewitt
authors.affiliation: School of Pharmacy & Biomolecular Sciences, Liverpool John Moores University , Byrom Street, Liverpool L3 3AF, United Kingdom.
authors.forename: D W
authors.initials: DW
authors.lastname: Roberts
authors.affiliation: School of Pharmacy & Biomolecular Sciences, Liverpool John Moores University , Byrom Street, Liverpool L3 3AF, United Kingdom.
authors.forename: S J
authors.initials: SJ
authors.lastname: Enoch
authors.affiliation: School of Pharmacy & Biomolecular Sciences, Liverpool John Moores University , Byrom Street, Liverpool L3 3AF, United Kingdom.
authors.forename: P H
authors.initials: PH
authors.lastname: Rowe
authors.affiliation: School of Pharmacy & Biomolecular Sciences, Liverpool John Moores University , Byrom Street, Liverpool L3 3AF, United Kingdom.
authors.forename: K R
authors.initials: KR
authors.lastname: Przybylak
authors.affiliation: School of Pharmacy & Biomolecular Sciences, Liverpool John Moores University , Byrom Street, Liverpool L3 3AF, United Kingdom.
authors.forename: G D
authors.initials: GD
authors.lastname: Vaughan-Williams
authors.affiliation: School of Pharmacy & Biomolecular Sciences, Liverpool John Moores University , Byrom Street, Liverpool L3 3AF, United Kingdom.
authors.forename: M L
authors.initials: ML
authors.lastname: Smith
authors.affiliation: Department of Chemistry, University of Florida , Gainsville, Florida 32611-7200, United States.|Institute of Chemistry, University of Tartu , 50411 Tartu, Estonia.
authors.forename: G G
authors.initials: GG
authors.lastname: Pillai
authors.affiliation: Department of Chemistry, University of Florida , Gainsville, Florida 32611-7200, United States.
authors.forename: A R
authors.initials: AR
authors.lastname: Katritzky
mesh_terms: D000818:Animals; D008962:Models, Theoretical; D009930:Organic Chemicals / Q000737:chemistry / Q000633:toxicity; D021281:Quantitative Structure-Activity Relationship; D012867:Skin / Q000187:drug effects / Q000378:metabolism
chemical_list: D009930:Organic Chemicals