Integrating Process Safety with Molecular Modeling-Based Risk Assessment of Chemicals Within the REACH Regulatory Framework:Benefits and Future Challenges

摘要

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 aforementioned 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.Given the market position of small and medium-sized enterprises(SMEs),their limited resources,capital structure as well as their critical role in the growth prospects of the entire industrial sector,particular emphasis is placed on the reduction of the associated regulatory compliance costs.In light of the above considerations,the present study aims at the development of a framework that advocates the systematic incorporation of computational chemistry and computer-assisted risk assessment methods of hazards posed by chemicals into REACH in order to reduce regulatory compliance costs.According to the proposed approach,currently available and powerful computer-aided ab initio techniques can be used in order 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.The above computationally generated data could be integrated into a centralized IT decision and compliance support system,and be stored in a retrievable,easily communicable manner should new regulatory and/or production requirements necessitate the introduction of different uses of chemicals under different conditions.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)-l,2,4,5-tetrazine(C2N10)using the isodesmic approach.