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Mechanism-based QSAR modeling of skin sensitization

Enoch, SJ (2015) Mechanism-based QSAR modeling of skin sensitization. Chemical Research in Toxicology, 28 (10). pp. 1975-1986. ISSN 1520-5010

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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 ten mechanistic categories, and then developed good QSAR models for the seven categories with a sufficient number of chemicals to allow modeling. Both internal and external validation checks showed that each model had good predictivity.

Item Type: Article
Uncontrolled Keywords: 0302 Inorganic Chemistry, 0304 Medicinal And Biomolecular Chemistry, 0305 Organic Chemistry
Subjects: Q Science > QD Chemistry
Divisions: Pharmacy & Biomolecular Sciences
Publisher: American Chemical Society
Date Deposited: 22 Sep 2015 08:34
Last Modified: 18 Sep 2016 23:50
URI: http://researchonline.ljmu.ac.uk/id/eprint/2054

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