Evaluation of toxic endpoints for a set of cosmetic ingredients with CAESAR models

- Evaluation of 4 toxical endpoints with CAESAR models for set of cosmetic compounds.
- Answer on question how the cosmetics fit into the applicability domains of models.
- Determination of clusters in the set of cosmetics using the Self Organizing Maps.
- Determination of representative compounds for clusters.

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.