Computer aided solvent design to minimise solvent use in integrated synthesis, purification & isolation for sustainable pharmaceutical manufacturing

计算机辅助溶剂设计，最大限度地减少集成合成、纯化中的溶剂使用

• 批准号: EP/W01923X/1
• 负责人: Christopher Price
• 金额: $ 172.26万
• 依托单位: University of Strathclyde
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FW01923X%2F1
• 关键词: Computer; aided; solvent; design; minimise

It may be surprising to learn, but the pharmaceutical industry is around 1000 times worse than oil refining in terms of waste generated per kg of product; the industry produces around 100kg of hazardous waste per kg of product, most of which is solvent. The proposed "SolvIT" bid will build on existing collaborations between Strathclyde and Imperial College in the area of modelling and solvent design, whilst strengthening the team with new collaborative partners, to tackle this colossal amount of waste. Our vision is to improve efficiency and reduce waste in the manufacture of new and existing medicines, lowering their cost, and making their production more sustainable and environmentally friendly. We plan to do this through three main programmes of work: 1. The identification and deployment of sustainable solvents in medicines manufacture: most medicines require multiple operations (steps) to go from bulk raw material to final active pharmaceutical ingredient (API). At each step, a different solvent is often required. These solvents may be toxic and costly to dispose of, isolation of products at each step, also incurring solvent use, adds to the cost. SolvIT will use a combination of computer modelling and experiment to evaluate alternative solvents, which are more sustainable, in the most popular chemical reactions used in the synthesis of new medicines, so that new and existing process can use these new solvents, reducing waste and cost. 2. Integrated solvent and process design: building on the outputs from the first objective, we will again combine computational modelling approaches with process design, driven by a range of key metrics, to allow multiple steps in the medicine production to be combined, or "telescoped", minimising the waste that is generated, and reducing time to production, resulting in overall cost savings from both of these improvements. 3. Stakeholder engagement: we will engage with pharmaceutical company partners, and industry regulators, to better understand from them the current barriers to solvent recycling and communicate to them new developments emerging from this work which may help to overcome these barriers. The integration of these strands of research, along with the collaborative expertise from the two partner institutions, across disciplines of synthetic chemistry, computational chemistry, and chemical engineering, will deliver findings that will be of benefit across pharmaceutical industry in particular, and the chemicals manufacturing space in general.

令人惊讶的是，就每公斤产品产生的废物而言，制药行业比炼油行业差大约 1000 倍；该行业每公斤产品产生约 100 公斤危险废物，其中大部分是溶剂。拟议的“SolvIT”投标将建立在斯特拉斯克莱德大学和帝国理工学院在建模和溶剂设计领域现有合作的基础上，同时加强与新合作伙伴的团队，以解决大量的浪费。我们的愿景是提高新药和现有药物制造过程中的效率并减少浪费，降低成本，并使生产更加可持续和环保。我们计划通过三个主要工作计划来实现这一目标： 1. 在药品制造中确定和部署可持续溶剂：大多数药品需要多个操作（步骤）才能从散装原材料到最终活性药物成分 (API)。每个步骤通常需要不同的溶剂。这些溶剂可能有毒且处理成本高昂，在每个步骤中分离产物，还会导致溶剂的使用，增加了成本。 SolvIT将结合计算机建模和实验来评估新药物合成中最流行的化学反应中更可持续的替代溶剂，以便新的和现有的工艺可以使用这些新溶剂，减少浪费和成本。 2. 集成溶剂和工艺设计：在第一个目标的输出的基础上，我们将再次将计算建模方法与工艺设计相结合，在一系列关键指标的驱动下，允许组合或“伸缩”药品生产中的多个步骤，最大限度地减少产生的废物，并缩短生产时间，从而通过这两项改进节省总体成本。 3. 利益相关者参与：我们将与制药公司合作伙伴和行业监管机构合作，更好地了解当前溶剂回收的障碍，并向他们传达这项工作中可能有助于克服这些障碍的新进展。这些研究领域的整合，加上两个合作机构在合成化学、计算化学和化学工程等学科领域的合作专业知识，将带来有益于整个制药行业、乃至整个化学品制造领域的研究成果。