Information Technology

VEGA

Using the VEGA platform, you can access a series of QSAR (quantitative structure-activity relationship) models for regulatory purposes, or develop your own model for research purposes.

The QSAR models available for regulatory purposes have been optimised in accordance with the REACH requirements.

Do in silico methods require expertise, or can anyone use them?

Using QSARs requires expertise, firstly in order to judge which model to use for a particular substance and endpoint, and secondly in order to evaluate the level of reliability in the results.

How can I access QSAR platforms for our use?

Several platforms of QSAR models exist. The ANTARES project lists hundreds of QSAR models, tens of them are freely available.

Some well known platforms are:

EPISuite www.epa.gov/oppt/exposure/pubs/episuite.htm

T.E.S.T. www.epa.gov/nrmrl/std/qsar/qsar.html#TEST

CAESAR www.caesar-project.eu/

JRC http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology

Are QSAR models expensive, or free to use?

The CAESAR and VEGA platforms have been produced from EC-funded research, and are therefore freely available for use. The software can be downloaded. Furthermore, predicted values for more than four million chemicals will be made freely available.

Is there an independent review of QSAR models?

ECHA does not intend to produce a list of ‘approved’ models, because the value of a model depends on how it is used. (See FAQ: ‘What makes a good QSAR model?’) Every user of QSARs needs to be aware that QSAR models are only appropriate and reliable for specific sets of chemicals. A highly reliable model will not produce reliable results for chemicals that lie outside the domain of applicability. In addition, models may be suitable for different regulatory functions: risk assessment, classification and labelling or prioritisation, because each makes different demands on the model.

What are QSAR models?

QSAR models (sometimes called in silico models) are one important and sophisticated example of in silico methods. Like other in silico methods, they are used to predict the properties of chemicals, including the potential toxicity of chemicals in the body and the environment.

DEMETRA

DEMETRA developed QSAR models for ecotoxicology, specific for pesticides and related compounds.

QSAR models have been developed for:

CAESAR

CAESAR is an EC funded project specifically dedicated to develop QSAR models for the REACH legislation. Models for five endpoints have been developed:

Video Presentation: The development of new tools towards a better exploitation of non-testing methods for regulatory purposes

Part of the ORCHESTRA platform presentations at the SETAC Europe 2011 conference in Milan which can be viewed in full here.

The presentations address key aspects of QSAR models and their regulatory use.

Videos include: PowerPoint slides + speaker + event images + Q&A session.

The development of new tools towards a better exploitation of non-testing methods for regulatory purposes.
Alessandra Roncaglioni, Manganaro, A., Gonella Diaza, R., Lombardo, A., Petoumenou, M., Benfenati, E. (27 mins)

DATABASES

Several toxicity databases are available. They address different endpoints, chemicals, and have different format. Check should be done if the collection of data has been curated.