title: Discriminant function analyses of liver-specific carcinogens.
abstract: The ability to predict organ-specific carcinogenicity would aid FDA reviewers in evaluating new chemical applications. A NCTR liver cancer database (NCTRlcdb) containing 999 compounds has been developed with three sets of descriptors. The NCTRlcdb has Cerius2, Molconn-Z, and (13)C NMR descriptors for each compound. Each compound in the database was assigned a liver cancer or a nonliver cancer classification. Compounds within the NCTRlcdb were evaluated for liver-specific carcinogenicity using partial least squares principal component discriminant function (PLS-DF) modeling. PLS-DF models based on estimated a priori classification probabilities of 0.29 for liver cancer and 0.71 for noncancer yielded an overall predictability of 70.6% which was comprised of a liver cancer sensitivity of 18.8% and a noncancer specificity of 90.8%. PLS-DF models based on equal a priori classification probabilities, 0.50 for liver cancer and 0.5 for noncancer, yielded an overall predictability of 61.0% which was comprised of a liver cancer sensitivity of 50.5% and a noncancer specificity of 65.3%.
authors.affiliation: Division of Chemistry, Food & Drug Administration, National Center for Toxicological Research, Jefferson, AR 72079, USA. rbeger@nctr.fda.gov
authors.forename: Richard D
authors.initials: RD
authors.lastname: Beger
authors.forename: John F
authors.initials: JF
authors.lastname: Young
authors.forename: Hong
authors.initials: H
authors.lastname: Fang
mesh_terms: D002273:Carcinogens / Q000032:analysis* / Q000633:toxicity; D016002:Discriminant Analysis; D006801:Humans; D008113:Liver Neoplasms / Q000139:chemically induced*
chemical_list: D002273:Carcinogens