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New Solution: iSafeRabbit QSAR model for regulatory irritation/ corrosion testing

01 November 2017

Experimental tests must be performed to evaluate the skin/eye irritation potential of a substance. Currently, this means an in vitro test first, but if inconclusive it may be followed by OECD 404 and OECD 405 in vivo studies, for skin and eye irritation, respectively. These studies are invasive and can utilise more than 250 rabbits per year. Alternative approaches to in vivo testing have been developed, but until now QSARs have not been completely successful for predicting skin/eye irritation.

Through the QSARs Mix CRACK IT Challenge, KREATiS has developed iSafeRabbit, an in silico alternative to in vivo experimentation for various applications including chemicals registration under regulatory frameworks and screening of the irritation potential of products/formulations during their early stage of development. Version 1.1 of iSafeRabbit has so far been validated for 12 chemical families and its predictions have a true positive/negative rate of 95% using validated in vivo experimental data as reference.

iSafeRabbit has the potential to replace the OECD 404 and 405 in vivo rabbit studies for skin and eye irritation and corrosivity predictions. If iSafeRabbit is applied early in product development it can provide a better evaluation of the irritation potential of substances than existing in vitro approaches, enabling companies to make more informed go/no-go decisions; saving money, time and animal use. iSafeRabbit can also support inverse QSAR methodology and identify the molecular descriptors that allow for more desirable and safer product development based on physiochemical profile.

KREATiS is seeking in vitro and in vivo irritation data from various industrial domains, in particular cosmetics and household products and reactive substances, but also data on active ingredients from pharmaceuticals, pesticides and biocides. Support from potential collaborators (academia and industry) will extend the applicability of their models to other sectors.

Visit the CRACK IT Solutions website to find out more and to contact the Solution provider.