(216d) A Toolbox to Support the Development of Safe and Sustainable By Design Chemicals, Materials and Products

In December 2020 the European Commission issued its new chemicals strategy for sustainability (CSS) seting out a vision for the EU chemical policy, to strive for a “toxic-free environment” and reduce environmental pollution to zero (the Zero Pollution ambition). The reduction of the net negative impact on ecosystems and people without burden shifting between different sectorial policy objectives, requires a clear departure from current practice. We need to move towards a more holistic approach, enabling the assessment of combined risks (by improving the methods for chemical testing and predictive toxicology) caused by exposures from different sources (by improving exposure assessment) under different regulatory frameworks, following the “one substance one assessment” principle. More interestingly for sustainable chemical innovation, the other key pillar of the CSS is the transition to chemicals that are Safe and Sustainable-by-Design. The SSbD concept is defined as a process to accelerate widespread market uptake of new and alternative chemical products and technologies that deliver greater consumer confidence in their safety, environmental and societal benefits and advance the transition towards a circular economy and climate-neutral society. Currently SSbD is at the core of institutional, process and technological systems innovation in the chemical industry and in chemical engineering in Europe and it has been integrated in the national research and innovation agenda in Greece.

In this context, the most important action of Horizon Europe, the new framework instrument for research and innovation in Europe in vigour for the next seven years, in chemical engineering innovation to date is the creation of the EU-wide partnership on assessment of the risk of chemicals (PARC). PARC is an EU alliance bringing together 200 public institutions aiming to support the implementation of the “Green Deal”, the “Chemicals Strategy for Sustainability Towards a Toxic-Free Environment (CSS)”, including the “Industrial Strategy”, and the “New Circular Economy Action Plan”. Even though the criteria defining specifically the SSbD concept are currently being coined by the European Commission and are expected to be issued in October 2022, the need to move towards the operationalisation of SSbD is a key objective of PARC. Thus, a SSbD toolbox integrating tools for safety and sustainability assessment coming from different policy areas and strategies as well as new tools developed in PARC is being designed to integrate the state of the art in computational tools supporting the SSbD concept implementation.

Examples of the SSBD methodology on major industrial chemicals such as plasticisers (chemicals existing in the market and their alternatives) will be demonstrated, including a broad array of interconnected methodological tools that allow the refinement of the assessment of chemical risks, including their entire life cycle. In this study we also present an innovative tool for integrated health risk assessment of plastic products and of plastic-containing goods during their whole life cycle until their final disposal as waste. The INTEGRA LCA software couples the integrated external and internal exposure assessment capabilities of the INTEGRA computational platform with life cycle impact assessment. The integrated software platform allowed us to perform a first-of-its-kind analysis of adverse health outcomes attributable to chronic exposure to persistent organic pollutants associated with plastic material use and disposal. Our analysis focused on plastic waste generated in the two main metropolitan centers in Greece, Athens and Thessaloniki. A comprehensive review of up-to-date information on plastic products and plasticizers used by the urban population was performed to build up the application-specific release/emissions inventory. This review included both plastic products (e.g. PET bottles, PVC material, polycarbonate products) and plasticizers used in food packaging. Compounds of interest in this regard include bisphenol A, phthalates such as DEHP and its metabolites, DINCH, di-(2-ethylhexyl)adipate. Integration of all human exposure routes and pathways to the toxic compounds contained in plastic was done at the level of systemic internal dose, that was linked with adverse health outcomes reported in the literature to quantitatively assess the related health risk. Our analysis highlights that landfilling is the worst waste management strategy on a global scale. At the same time, the investigated options for waste treatment coupled with energy and material recovery would result in very important benefits in terms of greenhouse gas emission reduction. However, not all options are equally benign to the local environment and to the health of the local population, since both the former and the latter are still affected by non-negligible local emissions. Regarding public health impacts, adverse effects on the endocrine system with cascade impacts on human reproduction, metabolic syndrome and, even, neurotoxicity after chronic exposure to the persistent organic chemicals found in plastic products and waste were estimated. The coupled integrated exposure and life cycle assessment methodology developed herein and translated into the INTEGRA LCA platform is a significant step towards the direction of comprehensive, precise and transparent estimation potential health risks associated with use, management and disposal of plastics in urban settings and for the implementation of the SSbD concept in the design, manufacturing and end-of-life management of plastic products or of plastic-containing consumer goods. The incorporation of life cycle analysis produces different conclusions than a simple environmental impact assessment based only on estimated or measured emissions. Taking into account the overall life cycle of both the waste streams and of the technological systems and facilities envisaged under the plausible scenarios analyzed herein, alters the relative attractiveness of the solutions considered and enhances the robustness of the health impact assessment.

INTEGRA LCA is empowered through the use of quantitative structure-activity relationship models for property prediction supported by a machine learning-based search engine that explores the relevant chemical space for alternative molecules that would eventually minimize the environmental and human health hazards associated with their use in consumer products. Thus an integrated framework for selection of chemicals for product redesign has been coined; the computer-aided workflow we present supports the redesigning of these chemicals to achieve the sought of environmental and human health objectives using in silico generated structure suggestions. The case study selected in this study allows us to give an overview of the methodological and computational process proposed to identify chemicals suitable for redesign, including the available alternatives and essentiality of the respective properties for sustainable plastic product development. The last step in the methodological prodecure laid out in this study is the application of multi-criteria optimisation techniques to (a) define the viability kernel of the proposed solutions in terms of product redesign; and (b) proceed towards the synthesis of complex yet sustainable solutions supporting the multi-criteria analysis process in order to ensure that the finally proposed solution(s) satisfy the multiple criteria put forward by the stakeholders involved in plastic product synthesis, generation and finally disposal (when they become waste) adopting a circular economy paradigm.