Examining the role of in silico assessment in skin sensitisation integrated testing strategies.pdf
The prediction of skin sensitisation is an important requirement for a variety of chemical safety assessments, including submissions for REACH. We analysed two datasets, comprising of 146 compounds with LLNA, DPRA, h-CLAT and KeratinoSens assay data and evaluated them against Derek Nexus.
We report that using Derek in combination with one or more in vitro assay(s) improves predictive performance against the LLNA dataset, versus the use of in vitro tests alone. The structural alerts model a different but overlapping applicability domain to the in vitro tests and this methodology may be applied as part of an ITS approach.
Presented by Donna Macmillan at SOT, San Diego, USA; 22nd - 26th March 2015.