QSAR

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.

Video Documentary: QSARs in REACH? - Uses, issues and priorities

The documentary 'QSARs in REACH?' is based on interviews with regulators, industry and QSAR developers, and addresses some of the key issues and priorities in the further use of QSARs within REACH.

The documentary was first shown at the ORCHESTRA booth at the 2011 SETAC Europe conference in Milan. Here it can be viewed online in 4 short separate sections. The 20+ contributors are listed below and at the end of the final section, with our thanks to them.

QSAR presentations at SETAC Europe 2011 - full videos

The five ORCHESTRA platform presentations at the SETAC Europe 2011 conference in Milan can now be viewed in full below. The presentations address key aspects of QSAR models and their regulatory use.
Videos include: PowerPoint slides + speaker + event images + Q&A session.

How to improve the safe use, explanation and acceptance of QSAR models for REACH?
Emilio Benfenati (18 mins)

Online Course: QSAR methods for REACH

The ORCHESTRA online course is organized in four sections, each one consisting of a series of slides and additional comments. Please click on each banner to visit the corresponding section.

Video Documentary - What makes a good QSAR model?

What makes a good QSAR model? (9 mins)

Interviews with QSAR developers on the value and limits of QSAR models, to offer an understanding of the core issues of what makes a good QSAR model, the importance of using models appropriately, and how to review or question the outputs.

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.