Abstract
Data-mining of Reaxys and network analysis of the combined literature and in-house reactions set were used to generate multiple possible reaction routes to convert a bio-waste feedstock, limonene, into a pharmaceutical API, paracetamol. The network analysis of data provides a rich knowledge-base for generation of the initial reaction screening and development programme. Based on the literature and the in-house data, an overall flowsheet for the conversion of limonene to paracetamol was proposed. Each individual reaction-separation step in the sequence was simulated as a combination of the continuous flow and batch steps. The linear model generation methodology allowed us to identify the reaction steps requiring further chemical optimisation. The generated model can be used for global optimisation and generation of environmental and other performance indicators, such as cost indicators. However, the identified further challenge is to automate model generation to evolve optimal multi-step chemical routes and optimal process configurations.
Highlights
The bio-based chemicals supply chain is likely to be a signi cant contributor to the future chemical and biotech industries, given the drive towards a carbonneutral technological society
A signi cant challenge in developing a bio-based economy is the adaptation of possible synthesis routes to the simultaneously developing supply chain
A bio-based economy that relies on gasi cation to syn-gas with consecutive Fischer–Tropsch synthesis can potentially t into the conventional supply chain, whereas the supply chain that exploits more complex functionality of bio-derived molecules will have a very different structure
Summary
The bio-based chemicals supply chain is likely to be a signi cant contributor to the future chemical and biotech industries, given the drive towards a carbonneutral technological society. The selected case study is the multi-step synthesis of paracetamol from limonene, with the process simulated for the hypothetical route shown in Scheme 1, the details of which are discussed in detail in the paper.
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