Ecotoxicity

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.

DEMETRA

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

QSAR models have been developed for:

In Silico Software and Resources

Many QSAR models have been developed and some are publicly available. Depending on the purpose different models should be used. For instance, for REACH certain requirements have been defined (link to above). For regulatory purposes transparency is highly preferred, in order to provide full information on the model. This also complies with the OECD principles (link). As a consequence, the user should verify if full details on the model are available. For commercial models there may be limitations.

These are some examples of publicly available models developed within the EC projects evaluated within ORCHESTRA.

Regulatory Context

In the USA QSAR models are used since decades to evaluate physico-chemical, environmental, ecotoxicological, and toxicological properties. The US EPA makes available a series of QSAR models, such as EPISUITE and T.E.S.T.. Interestingly, CAESAR QSAR is also available through the web site of US EPA. Indeed, the CAESAR models, developed within an EC funded project, have been implemented in collaboration with the US EPA.

In Europe different regulations have different positions, relatively to in silico models: