The use of a published data set for the development of new structure-activity relationship (SAR) alerts for skin sensitisation
The ability to assess the skin sensitisation potential of a chemical whilst decreasing cost and the number of animal tests is of great importance under REACH legislation . As part of an intelligent testing strategy, read across and in silico approaches can be used as predictive tools. In an expert system approach, structure-activity relationships, expressed as structural alerts, are derived through evaluation of the toxicological and mechanistic data.
Derek for Windows  has a knowledge base of structural alerts that continues to be developed and enlarged. In this work a published dataset has been used as a means of evaluating Derek for Windows performance for skin sensitisation and to initiate further research enabling enhanced performance.