The QSAR and Read-Across methods are used to predict physico-chemical and biological properties of chemical substances without experimental data.
Our QSAR service
All predictions are preceded by a literature review phase with the aim of identifying all available experimental information.
Subsequently, in silico analyses are carried out following ECHA guidelines and using compliant OECD models.
- Prediction of endpoints related to human toxicology
- Prediction of endpoints related to Ecotoxicology
- Prediction of physico-chemical properties
On the basis of request, for each endpoint we can provide:
- QSAR Prediction Reporting Format (QPRF)
- QSAR Model Reporting Format (QMRF)
- IUCLID Study record
The service can be customized by developing new QSAR models.
What is QSAR?
The lack of experimental data is a feature of many chemicals. Our bioinformatics experts can determine (eco) toxicological endpoints and chemical-physical information through the use of in silico methods (eg QSAR and Read-Across).
These methods are developed starting from experimental data models to identify a mathematical function that correlates the molecular structure to a biological activity (eg: toxicity) or to a chemical-physical property (eg: octanol-water partition coefficient). This mathematical function can then be used to predict the activity and properties of a molecule with a known structure but without experimental data. The use of in silico methods is encouraged by the major regulatory authorities as it allows to obtain highly reliable data and avoids the use of animals to obtain toxicological data.
QSAR in the regulatory context
In silico methods have long been used in the following areas:
- Environmental research
- Regulation (Food, cosmetics, biocides, detergents and chemical companies)
The QSAR methods are accepted, and often suggested, by several regulatory bodies (e.g.: FDA, Health Canada e ECHA) as a first step in identifying potential hazards to human health and prioritizing chemical substances.
In particular, the European Chemical Agency (ECHA) suggests the use of in silico methods within the REACH regulation (Regulation (EC) No 1907/2006 by European Parliament and Council), as an alternative method to animal testing.
Furthermore, within the ICH M7 guidelines, which are internationally applied, QSAR methods are suggested to evaluate potential mutagenic properties of impurities present in pharmaceutical products.
- QSAR: a predictive approach for electronic cigarettes toxicological assessment | Zarini, D., Papa, E., Sangion, A., Caruso E., Zucchi S., Sterpone S., Ferri E. (2018) | SETAC, Rome, 13-17 May 2018 – SETAC Europe 28th annual meeting
- Use of QSAR models to investigate potential inhalation acute toxicity in liquids used in electronic cigarettes | Zarini, D., Sangion, A., Caruso E., Zucchi S., Sterpone S., Orro, A., Ferri, E., Papa, E. (2018) | ESTIV, Berlin, 15-18 October 2018 -20th International Congress on In Vitro Toxicology