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Paper short abstract

Chemical products are comprised of many different substances, resulting in chemical complexity, and epistemic and regulatory challenges. I use the concept of chemical space to map molecular infrastructures of polyolefins and MOFs and discuss the choices inherent in current material design.

Paper long abstract

In creating chemical products with specific functionalities, multitudes of substances are combined into materials of enormous internal complexity and diversity. For example, in the 9 most common types of plastics, a recent study identified more than 16,000 individual substances [Monclus et al. 2025]. The resulting complexity of products not only leads to possible emerging system dynamics not foreseeable by its constitutive elements, but also increases the number of different anthropogenic substances circulating through markets, environments, and bodies.

Currently, more than 350,000 individual anthropogenic chemicals are estimated to be circulating global markets [Wang et al. 2020], overwhelming regulatory bodies and (eco-)toxicological testing capacities. Some scholars therefore demand chemical simplification, reducing the number of novel anthropogenic substances, and reducing chemical complexity. This requires a deeper understanding of the current molecular systems in chemical products.

One way to make sense and bring order to the vast number of chemical substances is the concept of chemical space – arranging chemicals by their structural similarity and thereby translating these structures into machine readable information. I am mapping this chemical space with computational tools to understand molecular diversity in polyolefin products and metal-organic frameworks, comparing a more traditional field of chemistry with a rapidly developing novel area of material development. This mapping is followed by expert interviews to amend the purely molecular dimension by adding insights into social and economic dimensions, ultimately allowing insights into how and why these complex chemical systems come to be, and what alternative pathways for material design might be.