Mechanism-Based QSAR Modeling of Skin Sensitization
John C. Dearden, Mark Hewitt, David W. Roberts, Steven J. Enoch, P.H. Rowe, Katarzyna R. Przybylak, G. D. Vaughan-Williams, M. L. Smith, Girinath G. Pillai, ALAN ROY KATRITZKY · Chemical Research in Toxicology · 2015
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.