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Design of Spherical Crystallization of Active PharmaceuticalnIngredients via a Highly Efficient Strategy: From Screening to Preparation 有效药物成分球形结晶的高效设计：从筛选到制备

Figshare Pub Date : 2021-06-28 DOI: 10.1021/acssuschemeng.1c01973.s001

Yiming Ma (450523), Mengmeng Sun (3844750), Yanbo Liu (180774), Mingyang Chen (1397971), Songgu Wu (1692550), Mengwei Wang (4527331), Lingyu Wang (1641121), Zhenguo Gao (1792024), Dandan Han (1582408), Lande Liu (198612), Jingkang Wang (1758835), Junbo Gong (400138)

{"title":"Design of Spherical Crystallization of Active PharmaceuticalnIngredients via a Highly Efficient Strategy: From Screening to Preparation","authors":"Yiming Ma (450523), Mengmeng Sun (3844750), Yanbo Liu (180774), Mingyang Chen (1397971), Songgu Wu (1692550), Mengwei Wang (4527331), Lingyu Wang (1641121), Zhenguo Gao (1792024), Dandan Han (1582408), Lande Liu (198612), Jingkang Wang (1758835), Junbo Gong (400138)","doi":"10.1021/acssuschemeng.1c01973.s001","DOIUrl":"https://doi.org/10.1021/acssuschemeng.1c01973.s001","url":null,"abstract":"Thisnwork aims to develop a highly efficient spherical crystallizationnfrom screening to preparation stage based on liquid–liquidnphase separation (LLPS). Mixtures than can undergo an LLPS split intontwo liquid phases with different physical properties, and the oilndroplets formed during that process make LLPS a promising approachnto prepare spherical particles of an active pharmaceutical ingredientn(API). In the screening stage, three machine learning (ML) modelsn(artificial neural network, support vector machine, and logistic regression)nwere established for predicting LLPS for an API. Two linear models,na simple linear model and a machine learning-based linear model, werenalso constructed to produce further optimization. The ML-based predictionnof LLPS was first established in this work and showed high accuracynand reliability. Also, when compared to a method where the screeningndepended on the results of experiments, the prediction model highlynreduced the use of chemical substances and saved labor and time. Innthe preparation stage, water and ethanol, which have low toxicitynto mammals and have environmental advantages over other organic solvents,nwere applied as the solvents of LLPS-based spherical crystallization.nThe LLPS-based preparation process of spherical particles possessesnadvantages in terms of reduction of the number of unit operationsnas well as energy consumption and processing cost.","PeriodicalId":522481,"journal":{"name":"Figshare","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147897874","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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