Safe and Sustainable by Design Chemicals and Materials – Cheminformatics contributions

Advanced materials are critical drivers of innovation across a range of important technologies and industrial sectors, underpinning key areas of high-value manufacturing in areas such as healthcare, electronics, energy and many more. Cheminformatics is a multidisciplinary field of research, combining chemistry, biology, physics, mathematics and informatics, that provides in silico methods and tools to facilitate materials design and optimization and support decision making.

As advanced in silico-based design and analysis tools make their way into the mainstream of materials science and engineering, the specific capabilities of selected materials will be used to optimise the design of the materials themselves, their integration into devices and the performance and recyclability of the devices themselves as part of a move towards safe and sustainable by design (SSbD) and a circular economy, in line with the goals of the Green Deal and the Chemicals Strategy for Sustainability of the EU.

The ability to screen millions or more possible candidates computationally for a given application or set of properties is resulting in new leads for experimentalists as vast parameter spaces are computationally screened, opening up previously unconsidered avenues of research. The opportunity to extend advanced computational approaches into the materials /chemicals design space, targeting current grand challenges in design, is hugely exciting: One of the most important features of machine-assisted methods is the ability to predict or/and simulate a wide range of materials and chemicals properties, even when fundamental understanding of the chemistry or physics behind the property is lacking.

The development of a materials informatics innovation pipeline, that combines design of experiments (DoE) approaches, physics-based materials modelling, data-driven machine learning (ML) modelling including multi-criteria optimisation and inverse design of advanced materials, is foreseen to support the SSbD concept for chemicals and materials. This pipeline can be designed to support decisions of different stakeholders (industry, regulators, authorities, and academia) in assessment of materials/chemicals functionality, safety and sustainability. A recent demonstration, for example, using computational nanomaterials descriptors to enrich experimental data determined a sub-set of purely computational descriptors that correlated with nanomaterials toxicity, and could thus be used for screening of potential materials candidates of low toxicity.