Mechanism-Based QSAR Modeling of Skin Sensitization

Mechanism-Based QSAR Modeling of Skin Sensitization

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...

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Veröffentlicht in:Chemical research in toxicology 2015-10, Vol.28 (10), p.1975-1986
Hauptverfasser: Dearden, J. C, Hewitt, M, Roberts, D. W, Enoch, S. J, Rowe, P. H, Przybylak, K. R, Vaughan-Williams, G. D, Smith, M. L, Pillai, G. G, Katritzky, A. R
Format: Artikel
Sprache:eng
Schlagworte:
Animals
Models, Theoretical
Organic Chemicals - chemistry
Organic Chemicals - toxicity
Quantitative Structure-Activity Relationship
Skin - drug effects
Skin - metabolism
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Beschreibung
Zusammenfassung: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.
ISSN:0893-228X
1520-5010
DOI:10.1021/acs.chemrestox.5b00197