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.

学习可能令人惊讶，但是就每公斤产品产生的废物而言，制药行业比炼油的1000倍。该行业每公斤产品产生约100公斤的危险废物，其中大多数是溶剂。拟议的“求解”出价将基于Strathclyde和帝国学院在建模和溶剂设计领域之间的现有合作，同时通过新的合作伙伴加强团队来解决这一巨大的废物。我们的愿景是提高效率并减少新药和现有药物的制造，降低成本，并使他们的生产更加可持续和环保。我们计划通过三个主要的工作计划来做到这一点：1。药物制造中可持续溶剂的识别和部署：大多数药物都需要多次操作（步骤）才能从批量原料到最终活跃的药物成分（API）。在每个步骤中，通常都需要不同的溶剂。这些溶剂在每个步骤中隔离产品（也会产生溶剂的使用）可能会增加成本。 SOLVIT将使用计算机建模和实验的组合来评估替代溶剂，这些溶剂是在合成新药物的最流行的化学反应中更可持续的，因此新的和现有的过程可以使用这些新溶剂，从而减少废物和成本。 2。集成的溶剂和过程设计：基于第一个目标的输出，我们将再次将计算建模方法与过程设计结合，由一系列关键指标驱动，以允许将药物生产中的多个步骤组合在一起，或“望远镜”，或“望远镜”，最大程度地减少生产的浪费，并减少生产时间，从而从整体上获得这些改进的时间，从而使这些浪费的时间减少了这些浪费。 3。利益相关者的参与：我们将与制药公司合作伙伴和行业监管机构进行互动，以更好地了解他们目前的溶剂回收障碍，并与他们与他们进行交流，从这项工作中产生了新的发展，这可能有助于克服这些障碍。这些研究链的整合以及两个合作伙伴机构的合作专业知识，跨越合成化学，计算化学和化学工程的学科，将提供尤其是制药行业的研究结果，尤其是化学品制造领域。