Assessing the safety of chemicals

The chemical industry is worth thousands of billions of Euros each year and is subject to a variety of regulations to ensure that chemicals are produced, transported and used safely. LJMU researchers have led the way in developing models to predict the toxicity of chemicals to humans and the environment and thereby aiding hazard assessment and improving safety.

In 2007, the EU REACH (Registration, Evaluation, Authorisation and Restriction of Chemicals) regulation was introduced. The regulation requires producers and importers of chemicals to provide toxicological information on any chemical produced or imported in the European Union in quantities over one tonne by 2018. It also stresses the need to minimise the use of animal testing. Despite this requirement, tens of thousands of chemicals in use have few or no toxicological data available, a deficiency that researchers in the School of Pharmacy and Biomolecular Sciences have sought to address.

LJMU researchers have developed a suite of computational tools to predict toxicity of chemicals using only knowledge of chemical structure and properties. These models have been incorporated into predictive software including the Organisation for Economic Cooperation and Development (OECD) QSAR Toolbox. This software is promoted by the European Chemicals Agency (ECHA) as a means to meet the requirements of REACH and has been taken up by industry internationally. As a partner in the EU CAESAR project (Computer Assisted Evaluation of industrial chemical Substances According to Regulations), LJMU was part of an international effort that supported the development of computational models for predicating toxicity. These models now form the basis of the VEGA platform – free, online software which is very commonly used to predict the toxicity of chemicals.

LJMU research also led to the development of alerts for initial hazard assessment of chemicals, such as skin sensitisation, which have been incorporated in the Toxtree and Toxmatch software. Other work at LJMU has helped define the validity of predictions of toxicity. This is essential to document the predictions for regulatory use, such as the REACH legislation.

Find out more about the research within the Chemoinformatics Research Group.

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