title: Evaluation of toxic endpoints for a set of cosmetic ingredients with CAESAR models.
abstract: The randomly selected set of 558 chemicals from Cosmetic inventory was studied with internet accessible program package CAESAR. Four toxic endpoints were considered: mutagenicity, carcinogenicity, developmental toxicity and skin sensitization. The CAESAR program provides beside the predictions comprehensive information on applicability domain and the similarity between the considered compound and the compounds from model's training set. This information was used to implement for clustering and classification of chemicals. As the technique the Self Organizing Maps was applied. This technique also enables us to define to each cluster the cluster indicator, i.e., the characteristic compound, which is considered as a representative for a cluster.
authors.affiliation: Kemijski institut/National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia.
authors.forename: Alja
authors.initials: A
authors.lastname: Plošnik
authors.affiliation: Kemijski institut/National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia.
authors.forename: Jure
authors.initials: J
authors.lastname: Zupan
authors.affiliation: Kemijski institut/National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia. Electronic address: marjan.vracko@ki.si.
authors.forename: Marjan
authors.initials: M
authors.lastname: Vračko
mesh_terms: D002273:Carcinogens / Q000145:classification / Q000633:toxicity; D003358:Cosmetics / Q000145:classification* / Q000633:toxicity*; D048788:Growth and Development / Q000187:drug effects; D006241:Haptens / Q000145:classification / Q000633:toxicity; D006801:Humans; D008962:Models, Theoretical; D009153:Mutagens / Q000145:classification / Q000633:toxicity
chemical_list: D002273:Carcinogens; D003358:Cosmetics; D006241:Haptens; D009153:Mutagens
keywords: CAESAR models; Classification of chemicals; Cosmetic ingredients; QSAR