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Evaluation of the physicochemical properties of chemical compounds: a new tool for the implementation of REACH

March 2016

The European REACH (Registration, Evaluation, Authorisation and Restriction of Chemicals) regulation, adopted to improve the protection of human health and the environment, requires an evaluation of the physicochemical, toxicological and eco-toxicological properties of chemical substances employed or manufactured in the European Union (exceeding one metric ton/year) prior to their use in processes or products. Before this deadline, therefore, large-scale compliance tests have to be carried out.

This raises an important question: is it possible to use predictive methods, rather than often complex and costly experiments, to evaluate the physicochemical properties of products within the context of REACH legislation?

The principal aim of the ANR Predimol project, led by the Ineris and to which IFPEN contributed, was to address this question.

The research work conducted for this project provided a comprehensive analysis of categories of predictive methods and models, (figure 1), which can be used as alternatives to experimental tests for the evaluation of physicochemical properties:

  • Correlations and approaches by group contributions;
  • Quantitative Structure Property Relationship;
  • Molecular-based equations of state (Statistical Associating Fluid Theory-type);
  • Activity coefficient and solvation models (COSMO);
  • Molecular simulation.

As a result of this analysis, A General Guidebook for the Theoretical Prediction of Physico-Chemical Properties of Chemicals for Regulatory Purposes has just been published in the latest issue of the scientific journal Chemical Reviews [1]. IFPENa, INERISb, the Physical Chemistry Laboratory of Paris Sud Universityc, the Paris Chemistry Research Instituted and Materials Design S.A.R.L.e all contributed to the publication.

                                        Click on the picture to enlarge it

Figure 1. Theoretical methods to predict the physicochemical properties of chemical compounds.

This publication provides rapid and practical access to information emerging from the latest developments and research programs relating to the prediction of the physicochemical properties listed in the annexes of the REACH directive:

  1. Melting point
  2. Boiling point
  3. Relative density
  4. Vapor pressure
  5. Surface tension
  6. Water solubility
  7. n-octanol/water partition coefficient
  8. Flash point
  9. Flammability
  10. Explosive properties
  11. Self-ignition temperature
  12. Oxidizing properties
  13. Dissociation constant
  14. Viscosity

The description of the various predictive methods is designed to guide users towards an appropriate use of the methods, as a function of the properties to be predicted and the given system.

Two further important issues were tackled in the Predimol project:

  • the recognition of these methods by regulatory bodies and industry,
  • as well as the development of automated tools to predict physicochemical properties.
     

Beyond the regulatory aspects (physicochemical characterization and hazards), these predictive methods contribute to the early identification of the properties of compounds of industrial interest. They can thus be applied in the development of new products, upstream of the experimental stage, within the context of "safety by design"-type approaches or for the substitution of hazardous substances, another objective of the REACH regulation.

a- Carlos Nieto-Draghi, Benoît Creton and Jean-Charles de Hemptinne
b- Patricia Rotureau and Guillaume Fayet
c- Bernard Rousseau
d- Carlo Adamo
e- Xavier Rozanska and Philippe Ungerer

Contact: Carlos Nieto

Publication

[1] Nieto-Draghi, C.; Fayet, G.; Creton, B.; Rozanska, X.; Rotureau, P.; de Hemptinne, J.-C.; Ungerer, P.; Rousseau, B.; Adamo, C.  "A General Guidebook for the Theoretical Prediction of Physico-Chemical Properties of Chemicals for Regulatory Purposes" Chemical Review 2015, 115, pp 13093-13164


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