Mechanism-Based QSAR Modeling of Skin Sensitization

Chem Res Toxicol. 2015 Oct 19;28(10):1975-86. doi: 10.1021/acs.chemrestox.5b00197. Epub 2015 Oct 5.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Models, Theoretical*
  • Organic Chemicals / chemistry
  • Organic Chemicals / toxicity
  • Quantitative Structure-Activity Relationship*
  • Skin / drug effects
  • Skin / metabolism

Substances

  • Organic Chemicals