(321t) Chemicals Regulation and the Integration of Process Safety with Molecular Modeling

Registration, Evaluation, and Authorization of Chemicals (REACH) represents a recent regulatory initiative undertaken by the European Union Commission to protect human health and the environment from potentially hazardous chemicals, while enhancing the competitiveness of the European chemical industry by stimulating innovation and R&D activity towards the design and safe use of chemicals. Under the REACH regulatory framework, all stakeholders must submit (thermo)physical, thermochemical, and toxicological data as well as risk assessment studies for all chemicals involved in the form of technical dossiers. The Commission's impact assessment studies estimate that the direct costs of REACH will be of the order of 3-5 billion Euros. The present study aims at the development of a framework that advocates the systematic incorporation of computational chemistry, molecular modeling and computer-assisted risk assessment methods of hazards posed by chemicals (within a broader process safety context) into REACH in order to reduce regulatory compliance costs. Currently available and powerful computer-aided ab initio techniques can be used to computationally generate predictions of key (thermo)physical, thermochemical, and toxicological properties of wide classes of chemicals, without resorting to costly experimentation, as well as potentially hazardous testing. Within the above context and in order to illustrate the proposed approach, ab initio calculations are performed on heterocyclic nitrogen-containing compounds that have recently emerged in the literature due to their promise of serving as high energy density materials in the chemical industry. Since the investigations of these heterocyclic nitrogen compounds are still in their infancy, stability studies are imperative so that knowledge can be gained regarding their safe handling and storage, as well as registration under REACH. The present work is the first to theoretically predict the enthalpy of formation for the heterocyclic compound, 3,6-Di(azido)-1,2,4,5-tetrazine (C2N10) using the isodesmic approach.