To ensure the protection of human health and the environment from the risks that can be posed by chemicals, the legislation of the European Union for the Regulation, Evaluation, Authorization and Restriction of Chemicals (REACH) requires the evaluation of physical, chemical, toxicological, and ecotoxicological properties of over 143,000 substances by the year 2018. This is an Herculean and costly task if tackled solely by laboratory experiments.
Patricia Rotureau, research engineer at INERIS, the French institute for industrial safety and environmental protection, saw a huge opportunity for an alternative approach, which could accelerate and complement the experimental efforts, namely the use of molecular simulations and computational methods to predict the properties of chemical substances.
What was needed was a demonstration of the validity, reliability, and efficiency of this alternative approach. With this goal in mind, Dr. Rotureau assembled a team of leading groups from public organizations and private industry and initiated the PREDIMOL project with the objective to demonstrate the applicability of state-of-the-art molecular simulations in meeting the requirements of REACH. After 3 ½ years of work funded by the French research agency (ANR) and coordinated skillfully by Dr. Rotureau, this project has now come to a successful conclusion.
As part of this effort, the company Materials Design, Inc. expanded its software platform MedeA to enable systematic property calculations of sets of thousands of molecules using a combination of quantum mechanical and statistical mechanics methods. “It is exciting to see how mankind’s most powerful and versatile tool, namely the computer, can help in solving vital problems such as the safe use of chemical products, provided that the right scientific knowledge is implemented in software solutions such as MedeA. The PREDIMOL project has brilliantly demonstrated the readiness of computational approaches”, says Dr. Erich Wimmer,
Chief Scientific Officer of Materials Design, Inc.