A comparison of reactivity schemes for the prediction skin sensitization potential

Chemical Research in Toxicology
Grace Y PatlewiczE Uriarte

Abstract

Skin sensitization is an important toxic end point for both regulatory frameworks and safety assessment. There are many hurdles for a chemical to overcome in terms of inducing skin sensitization, although the binding of chemicals to skin protein is thought to be the rate-determining step. Current strategies to predict the skin sensitization potential of chemicals in silico is through the identification of electrophilic characteristics. A number of predictive schemes have been developed in recent years, some based on broad structural rules and some with a reaction chemistry mechanistic basis. This work compares two schemes that are based on reaction chemistry. The first scheme comprises a set of rules that characterize reaction mechanistic domains as proposed by Aptula and Roberts [(2006) Chem. Res. Toxicol. 19, 1097-1105]. The second is a set of structure-toxicity and structure-metabolism pathways that are encoded and embedded into the TIssue MEtabolism Simulator skin sensitization model (TIMES-SS) [(2005) Int. J. Toxicol. 24, 189-204]. Here, a comparison of these schemes has been made using a recently published data set of 210 chemicals that have been tested in the local lymph node assay. The similarities and differences of th...Continue Reading

Citations

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