Lhasa Limited shared knowledge shared progress
Publications
  • Highlighted Item:
  • Publisher:
    John Wiley & Sons
  • Publication Date:
    Jan 2010
  • Reference:
    Molecular Informatics, Volume 29, Issue 1-2, pages 97–110, January 12, 2010
  • DOI:
    10.1002/minf.200900006
  • PMID:
  • Publication Type:
    Paper
  • Related Products:
  • Scientific Area:
  • Endpoint:
  • Industry Type:
  • Related event:

Using In Silico Tools in a Weight of Evidence Approach to Aid Toxicological Assessment

Cronin MTD; Ellison CM; Judson PN; Madden JC;

Integrated testing strategies are an important and useful approach to reduce animal usage in toxicity testing. Increased usage of integrated testing strategies is foreseen in current chemical legislation, e.g. REACH. Skin sensitisation is a well studied endpoint and many in silico models have been developed for the prediction of the skin sensitising potential of chemicals. This paper discusses the use of the OECD (Q)SAR Application Toolbox, Derek for Windows, the CAESAR global model and SMARTS rules for reactivity within a weight of evidence approach to predict skin sensitisation. Conclusions drawn from a weight of evidence approach can be used within an integrated testing strategy to reduce the requirement for in vivo tests. Using all four models in this manner enabled 76% of the conclusive predictions made regarding the test data to be in agreement with the observed toxicities. In addition, using all four models in conjunction identified areas where further information is required, as confounding results were produced. The actual data requirements for an integrated testing strategy are discussed along with what considerations need to be made for the remaining compounds that were misclassified or for which the programs contradicted one another and a definitive conclusion could not be reached.

Visit site

© 2020 Lhasa Limited | Registered office: Granary Wharf House, 2 Canal Wharf, Leeds, LS11 5PS, UK Tel: +44 (0)113 394 6020
VAT number 396 8737 77 | Lhasa Limited is registered as a charity (290866)| Company Registration Number 01765239 (England and Wales).

Thanks to QuestionPro's generosity, we now have survey software that powers our data intelligence.