Abstract
BackgroundThe new European Regulation on chemical safety, REACH, (Registration, Evaluation, Authorisation and Restriction of CHemical substances), is in the process of being implemented. Many chemicals used in industry require additional testing to comply with the REACH regulations. At the same time EU member states are attempting to reduce the number of animals used in experiments under the 3 Rs policy, (refining, reducing, and replacing the use of animals in laboratory procedures). Computational techniques such as QSAR have the potential to offer an alternative for generating REACH data. The FP6 project CAESAR was aimed at developing QSAR models for 5 key toxicological endpoints of which skin sensitisation was one.ResultsThis paper reports the development of two global QSAR models using two different computational approaches, which contribute to the hybrid model freely available online.ConclusionsThe QSAR models for assessing skin sensitisation have been developed and tested under stringent quality criteria to fulfil the principles laid down by the OECD. The final models, accessible from CAESAR website, offer a robust and reliable method of assessing skin sensitisation for regulatory use.
Highlights
The new European Regulation on chemical safety, REACH, (Registration, Evaluation, Authorisation and Restriction of CHemical substances), is in the process of being implemented
It has been estimated that over 30,000 chemicals used in industry will require partial or full safety testing to comply with the REACH regulations
This paper reports the construction of global quantitative structure-activity relationship (QSAR) models obtained on a single dataset of 209 heterogeneous compounds using two computational techniques, suited for data presented as classes of response
Summary
The new European Regulation on chemical safety, REACH, (Registration, Evaluation, Authorisation and Restriction of CHemical substances), is in the process of being implemented. The EU Research Project CAESAR [2] was responsible for developing robust QSARs for five toxicological endpoints of regulatory importance, one of which was skin sensitisation. This paper reports the construction of global QSAR models obtained on a single dataset of 209 heterogeneous compounds using two computational techniques, suited for data presented as classes of response.
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
