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Dynamic response surface methodology using Lasso regression for organic pharmaceutical synthesis

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 221-236 doi: 10.1007/s11705-021-2061-y

摘要： To study the dynamic behavior of a process, time-resolved data are collected at different time instants during each of a series of experiments, which are usually designed with the design of experiments or the design of dynamic experiments methodologies. For utilizing such time-resolved data to model the dynamic behavior, dynamic response surface methodology (DRSM), a data-driven modeling method, has been proposed. Two approaches can be adopted in the estimation of the model parameters: stepwise regression, used in several of previous publications, and Lasso regression, which is newly incorporated in this paper for the estimation of DRSM models. Here, we show that both approaches yield similarly accurate models, while the computational time of Lasso is on average two magnitude smaller. Two case studies are performed to show the advantages of the proposed method. In the first case study, where the concentrations of different species are modeled directly, DRSM method provides more accurate models compared to the models in the literature. The second case study, where the reaction extents are modeled instead of the species concentrations, illustrates the versatility of the DRSM methodology. Therefore, DRSM with Lasso regression can provide faster and more accurate data-driven models for a variety of organic synthesis datasets.

关键词： data-driven modeling     pharmaceutical organic synthesis     Lasso regression     dynamic response surface methodology    

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Feasibility assessment of up-flow anaerobic sludge blanket treatment of sulfamethoxazole pharmaceutical

Yi Chen, Shilong He, Mengmeng Zhou, Tingting Pan, Yujia Xu, Yingxin Gao, Hengkang Wang

《环境科学与工程前沿（英文）》 2018年 第12卷 第5期 doi: 10.1007/s11783-018-1069-0

摘要：

The UASB system successfully treated sulfamethoxazole pharmaceutical wastewater.

High concentration sulfate of this wastewater was the main refractory factor.

UASB recovery performance after a few days of inflow arrest was studied.

The optimal UASB operating conditions for practical application were determined.

关键词： Up-flow anaerobic sludge blanket (UASB)     Methane production     Sulfate reduction     Sulfamethoxazole pharmaceutical wastewater     Electron flow     Recovery    

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Biodegradation of trace pharmaceutical substances in wastewater by a membrane bioreactor

Longli BO, Taro URASE, Xiaochang WANG

《环境科学与工程前沿（英文）》 2009年 第3卷 第2期   页码 236-240 doi: 10.1007/s11783-009-0004-9

摘要： The biodegradation of selected pharmaceutical micropollutants, including two pharmaceuticals with argued biodegradation, was studied by a lab-scale membrane bioreactor. The reaction kinetics and affecting factors were also investigated in this paper. Clofibric acid (CA) with contradictive biodegradation reported was degraded almost completely at different hydraulic retention times (HRTs) after adaptation to microorganisms. The biodegradation of CA was disturbed at low pH operation, while the activity of microorganisms recovered again after pH adjustment to neutral condition. Ibuprofen (IBP) degraded under neutral and acidic conditions. Removals of IBP and CA were zero-order and first-order reactions under high and low initial concentrations, respectively. Carbamazepine and diclofenac were not degraded regardless of HRTs and pH.

关键词： pharmaceuticals     membrane bioreactor     activated sludge     reaction kinetics    

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Applications of the crystallization process in the pharmaceutical industry

Sohrab ROHANI

《化学科学与工程前沿（英文）》 2010年 第4卷 第1期   页码 2-9 doi: 10.1007/s11705-009-0297-z

摘要： The applications of the crystallization technique in the pharmaceutical industry as a purification and separation process for the isolation and synthesis of pure active pharmaceutical ingredients (API), co-crystals, controlled release pulmonary drug delivery, and separation of chiral isomers are briefly discussed using a few case studies. The effect of process variables and solvent on the polymorphism and morphology of stavudine is discussed. The implementation of external control in the form of feedback and real-time optimal control using cooling and antisolvent crystallization of paracetamol in water-isopropyl alcohol is introduced. Two methods to prepare micron-sized drug particles, namely, micro-crystallization and polymer-coated API-loaded magnetic nanoparticles for pulmonary drug delivery, are discussed. The significance of co-crystals in drug administration is highlighted using the theophylline-nicotinamide co-crystal system. Resolution of chloromandelic acid derivatives, a racemic compound, is achieved using direct crystallization and diastereomeric salts crystallization. The crystal structures of diastereomeric salts of chloromandelic acid and phenylethylamine are determined. The structure comparison between the less soluble and more soluble salts shows that weak interactions such as CH/π interactions and van der Waals forces contribute to chiral recognition when the hydrogen bonding patterns are similar.

关键词： feedback     morphology     pulmonary     paracetamol     recognition    

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Machine learning-based solubility prediction and methodology evaluation of active pharmaceutical ingredients

《化学科学与工程前沿（英文）》 2022年 第16卷 第4期   页码 523-535 doi: 10.1007/s11705-021-2083-5

摘要： Solubility has been widely regarded as a fundamental property of small molecule drugs and drug candidates, as it has a profound impact on the crystallization process. Solubility prediction, as an alternative to experiments which can reduce waste and improve crystallization process efficiency, has attracted increasing attention. However, there are still many urgent challenges thus far. Herein we used seven descriptors based on understanding dissolution behavior to establish two solubility prediction models by machine learning algorithms. The solubility data of 120 active pharmaceutical ingredients (APIs) in ethanol were considered in the prediction models, which were constructed by random decision forests and artificial neural network with optimized data structure and model accuracy. Furthermore, a comparison with traditional prediction methods including the modified solubility equation and the quantitative structure-property relationships model was carried out. The highest accuracy shown by the testing set proves that the ML models have the best solubility prediction ability. Multiple linear regression and stepwise regression were used to further investigate the critical factor in determining solubility value. The results revealed that the API properties and the solute-solvent interaction both provide a nonnegligible contribution to the solubility value.

关键词： solubility prediction     machine learning     artificial neural network     random decision forests    

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Internet of Things (IoT)–blockchain-enabled pharmaceutical supply chain resilience in the post-pandemic

《工程管理前沿（英文）》   页码 82-95 doi: 10.1007/s42524-022-0233-1

摘要： During the COVID-19 pandemic, the current operating environment of pharmaceutical supply chain (PSC) has rapidly changed and faced increasing risks of disruption. The Internet of Things (IoT) and blockchain not only help enhance the efficiency of PSC operations in the information technology domain but also address complex related issues and improve the visibility, flexibility, and transparency of these operations. Although IoT and blockchain have been widely examined in the areas of supply chain and logistics management, further work on PSC is expected by the public to enhance its resilience. To respond to this call, this paper combines a literature review with semi-structured interviews to investigate the characteristics of PSC, the key aspects affecting PSC, and the challenges faced by PSC in the post-pandemic era. An IoT–blockchain-integrated hospital-side oriented PSC management model is also developed. This paper highlights how IoT and blockchain technology can enhance supply chain resilience and provides a reference on how PSC members can cope with the associated risks.

关键词： pharmaceutical supply chain     Internet of Things     blockchain     resilience     post-pandemic era    

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Achieving biodegradability enhancement and acute biotoxicity removal through the treatment of pharmaceutical

Liang SUN, Can WANG, Min JI, Fen WANG

《环境科学与工程前沿（英文）》 2011年 第5卷 第3期   页码 481-487 doi: 10.1007/s11783-011-0341-3

摘要： Actual pharmaceutical wastewater was treated using a combined ultrasonic irradiation (US) and iron/coke internal electrolysis (Fe/C) technology. A significant synergetic effect was observed, showing that ultrasonic irradiation dramatically enhanced the chemical oxygen demand (COD) removal efficiencies by internal electrolysis. The effects of primary operating factors on COD removal were evaluated systematically. Higher ultrasonic frequency and lower pH values as well as longer reaction time were favorable to COD removal. The ratio of biochemical oxygen demand (BOD) and COD (B/C) of the wastewater increased from 0.21 to 0.32 after US-Fe/C treatment. An acute biotoxicity assay measuring the inhibition of bioluminescence indicated that the wastewater with overall toxicity of 4.3 mg-Zn ·L was reduced to 0.5 mg-Zn ·L after treatment. Both the raw and the treated wastewater samples were separated and identified. The types of compounds suggested that the increased biodegradability and reduced biotoxicity resulted mainly from the destruction of N,N-2 dimethyl formamide and aromatic compounds in the pharmaceutical wastewater.

关键词： internal electrolysis     ultrasonic     pharmaceutical wastewater     biodegradability     acute biotoxicity    

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Polymorphism of pharmaceutical molecules: perspectives on nucleation

Jie LU, Zhen LI, Xiaolin JIANG,

《化学科学与工程前沿（英文）》 2010年 第4卷 第1期   页码 37-44 doi: 10.1007/s11705-009-0294-2

摘要： Polymorphism is a widespread phenomenon observed in more than half of all drug substances. Various polymorphs frequently possess different physical, chemical, mechanical and thermal properties that can profoundly affect the bioavailability, stability and other performance characteristics of the drug. Accordingly, the elucidation of the relationship between the particular polymorph of a pharmaceutical molecule and its functional properties is crucial to select the most suitable polymorph of the pharmaceutical molecule for development into a drug product. This review briefly introduces recent advances in the discovery and control of the polymorphs of pharmaceutical molecules, in terms of the enhancement of the selective nucleation of a particular polymorph. In the light of this, some cases discussed in the following is to be considered controversial.

关键词： development     Polymorphism     elucidation     controversial     relationship    

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创新型药学人才培养面临的问题及对策研究

尤启冬,姚文兵,席晓宇,樊陈琳,杨波,毕惠嫦

《中国工程科学》 2019年 第21卷 第2期   页码 79-83 doi: 15302/J-SSCAE-2019.02.006

摘要：

本文基于医药产业创新推动药学领域由仿制药为主向原创新药为主转变的战略背景，在总结我国目前药学人才培养的现状和我国高校药学人才培养过程中存在问题的基础上，通过调查和走访业界、学界对创新型药学人才培养的建议和意见，对我国未来创新型药学人才的培养提出了若干发展建议与战略性规划。创新型药学人才应具备创新意识、国际化视野、多学科交叉的综合素质以及实事求是的科学理念，具有较强的创新意识、社会责任感，良好的团队合作意识和交流能力，才能更好地满足国家、地方、行业发展对药学精英人才的需求。

关键词： 药学人才     创新     综合素质     医药产业    

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我国医药产业发展态势分析及展望

孔菲,曹原,徐明,李海燕,乔杰

《中国工程科学》 2023年 第25卷 第5期   页码 1-10 doi: 10.15302/J-SSCAE-2023.05.003

摘要： UK pharmaceutical industry under threat [J]. The Lancet Oncology , 2014 , 15 7 : 667 .The pharmaceutical industry in Germany [EBOL]. [ 2021-01-27 ][ 2023-02-15 ].UK pharmaceutical industry under threat [J]. The Lancet Oncology , 2014 , 15 7 : 667 .

关键词： 医药产业；医药研发；优先战略；驱动因素；全链条保障    

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药物连续结晶进展 Review

张得江, 许史杰, 杜世超, 王静康, 龚俊波

《工程（英文）》 2017年 第3卷 第3期   页码 354-364 doi: 10.1016/J.ENG.2017.03.023

摘要：

结晶是药物工业中重要的单元操作。现阶段大部分的药物结晶过程都是间歇的，但是由于间歇产品的批间差异以及低的生产效率，连续结晶越来越受到人们的重视。在过去的几年中，连续结晶已经取得了一些进展以使其能够满足不同的需求。本文将从产品工程的角度总结药物连续结晶的进展。不同形式结晶器的主要区别在于其停留时间分布的不同。文中比较了不同连续结晶形式的优点和缺点，总结了使用连续结晶满足不同质量需求的方法。发现连续结晶在粒度和形状控制上有优势，但是在过程收率上低于间歇结晶过程，特别是在生产手性晶体时。最后对不同的控制方案进行了比较。

关键词： 连续结晶     药物     混合悬浮混合出料结晶器(MSMPR)     管式结晶器     控制方案    

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Removal of pharmaceutical and personal care products by sequential ultraviolet and ozonation process

Qian SUI, Jun HUANG, Shuguang LU, Shubo DENG, Bin WANG, Wentao ZHAO, Zhaofu QIU, Gang YU

《环境科学与工程前沿（英文）》 2014年 第8卷 第1期   页码 62-68 doi: 10.1007/s11783-013-0518-z

摘要： The application of appropriate advanced treatment process in the municipal wastewater treatment plants (WWTPs) has become an important issue considering the elimination of emerging contaminants, such as pharmaceutical and personal care products (PPCPs). In the present study, the removal of 13 PPCPs belonging to different therapeutic classes by the sequential ultraviolet (UV) and ozonation process in a full-scale WWTP in Beijing was investigated over the course of ten months. Most of the target PPCPs were effectively removed, and the median removal efficiencies of individual PPCPs, ranging from -13% to 89%, were dependent on their reaction rate constants with molecular ozone. Noticeable fluctuation in the removal efficiencies of the same PPCPs was observed in different sampling campaigns. Nevertheless, the sequential UV and ozonation process still made a significant contribution to the total elimination of most PPCPs in the full-scale WWTP, by compensating for the poor or fluctuant removal performance of PPCPs by biologic treatment process.

关键词： PPCPs     advanced treatment     ozone     fluctuation     removal contribution    

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Occurrence and behavior of pharmaceuticals in sewage treatment plants in eastern China

Juan DU,Yu FAN,Xin QIAN

《环境科学与工程前沿（英文）》 2015年 第9卷 第4期   页码 725-730 doi: 10.1007/s11783-014-0661-1

摘要： The occurrence and removal efficiency of seven pharmaceuticals (norfloxacin, trimethoprim, roxithromycin, sulfamethoxazole, ibuprofen, diclofenac and carbamazepine) were determined in three sewage treatment plants (STPs) with anaerobic/anoxic/oxic, anoxic/oxic and oxidation ditches processes in Xuzhou City, Eastern China. The results showed that seven pharmaceuticals were detected in the influent samples with concentrations ranging from 93 to 2540 ng·L . The removal of these substances among the three different STPs varied from 36 to 84%, with the highest performance obtained by the wastewater treatment works with tertiary treatment (sand filtration). Most of the compounds were removed effectively during biologic treatment while sand filtration treatment also made a contribution to the total elimination of most pharmaceuticals. The efficiency comparison of the three sewage treatment processes showed that the STP which employed anaerobic/anoxic/oxic was more effective to remove pharmaceuticals than the oxidation ditches and anoxic/oxic.

关键词： pharmaceutical     anaerobic/anoxic/oxic     oxidation ditch     anoxic/oxic     removal efficiency    

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Fate and removal of typical pharmaceutical and personal care products in a wastewater treatment plant

Jie GAO,Jun HUANG,Weiwei CHEN,Bin WANG,Yujue WANG,Shubo DENG,Gang YU

《环境科学与工程前沿（英文）》 2016年 第10卷 第3期   页码 491-501 doi: 10.1007/s11783-016-0837-y

摘要： The fate and removal of pharmaceuticals and personal care products (PPCPs) in wastewater treatment plants (WWTPs) has received great attention during the last decade. Numerous data concerning concentrations in the water phase can be found in the literature, however corresponding data from sludge as well as associated mass balance calculations are very limited. In the present study, the adsorbed and dissolved concentrations of 9 PPCPs were investigated in each unit of a WWTP in Beijing, China. Based on the calculation of mass balance, the relative mass distribution and removal efficiency of each target compound was obtained at each process. The amount of PPCPs entering into the WWTP ranged from 12 g·d to 3848 g·d . Five target compounds (caffeine, chloramphenicol, bezafibrate, clofibric acid, and , -diethyl-meta-toluamide) were effectively removed, with rates of 57%–100%. Negative removal efficiencies were obtained for sulpiride, metoprolol, nalidixic acid, and carbamazepine, ranging from -19% to -79%. PPCPs mainly existed in dissolved form (≥92%) in both the raw influent and the final effluent. The sludge cake carried a much lower amount of PPCPs (17 g·d ) compared with the discharged effluent (402 g·d ). In A /O treatment tanks, the anaerobic and anoxic tanks showed good performance for PPCPs removal, and the amount of adsorbed PPCPs was increased. The results reveal that both the dissolved and the adsorbed phases should be considered when assessing the removal capacity of each A /O tank.

关键词： PPCPs     A2/O     mass balance     removal efficiency     sludge    

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An efficient resin for solid-phase extraction and determination by UPLCMS/MS of 44 pharmaceutical personal

Feng Zhu, Zhijian Yao, Wenliang Ji, Deye Liu, Hao Zhang, Aimin Li, Zongli Huo, Qing Zhou

《环境科学与工程前沿（英文）》 2020年 第14卷 第3期 doi: 10.1007/s11783-020-1228-y

摘要： A hydrophilic resin (GCHM) was facile synthesis and characterized. Average absolute recovery of GCHM (75.6%) performs better than Oasis® HLB. Detection limits of method (SPE-UPLC-MS/MS) ranged between 0.03 and 0.6 ng/L. 22 PPCPs were determined in environmental waters ranging from 0.5 to 1590 ng/L. In this study, a hydrophilic resin named GCHM was fabricated based on poly(N-vinyl pyrrolidone-co-divinylbenzene), characterized, and applied as a solid-phase extraction (SPE) material. Up to 44 pharmaceuticals and personal care products (PPCPs) belonging to 10 classes were recovered in environmental water samples. Different variables affecting extraction, such as adsorbent amount, sample pH, and loading speed, were optimized. Under optimal conditions, the average absolute recovery of 44 PPCPs was 75.6% using GCHM, indicating a better performance than the commercial Oasis® HLB. SPE with home-made hydrophilic polymeric sorbent followed by ultra-performance liquid chromatography and tandem mass spectrometry was validated, and the method achieved good linearity (r2>0.991, for all analytes). In addition, the method detection limits of target compounds ranged from 0.03 to 0.6 ng/L. The developed method was applied to determine PPCPs in 10 environmental water samples taken from the Yangtze River, Huaihe River, and Taihu Lake, 1 groundwater sample from Changzhou in Jiangsu Province, 1 wastewater sample from Xiamen and 2 seawater samples from the Jiulong River in Fujian Province, China. In these samples, 22 compounds were determined at levels ranging from 0.5 to 1590 ng/L.

关键词： Hydrophilic resin     Solid phase extraction     Pharmaceuticals and personal care product     Ultra-performance liquid chromatography and tandem mass spectrometry     Environmental water    

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标题 作者 时间 类型 操作

Dynamic response surface methodology using Lasso regression for organic pharmaceutical synthesis

期刊论文

Feasibility assessment of up-flow anaerobic sludge blanket treatment of sulfamethoxazole pharmaceutical

Yi Chen, Shilong He, Mengmeng Zhou, Tingting Pan, Yujia Xu, Yingxin Gao, Hengkang Wang

期刊论文

Biodegradation of trace pharmaceutical substances in wastewater by a membrane bioreactor

Longli BO, Taro URASE, Xiaochang WANG

期刊论文

Applications of the crystallization process in the pharmaceutical industry

Sohrab ROHANI

期刊论文

Machine learning-based solubility prediction and methodology evaluation of active pharmaceutical ingredients

期刊论文

Internet of Things (IoT)–blockchain-enabled pharmaceutical supply chain resilience in the post-pandemic

期刊论文

Achieving biodegradability enhancement and acute biotoxicity removal through the treatment of pharmaceutical

Liang SUN, Can WANG, Min JI, Fen WANG

期刊论文

Polymorphism of pharmaceutical molecules: perspectives on nucleation

Jie LU, Zhen LI, Xiaolin JIANG,

期刊论文

创新型药学人才培养面临的问题及对策研究

尤启冬,姚文兵,席晓宇,樊陈琳,杨波,毕惠嫦

期刊论文

我国医药产业发展态势分析及展望

孔菲,曹原,徐明,李海燕,乔杰

期刊论文

药物连续结晶进展

张得江, 许史杰, 杜世超, 王静康, 龚俊波

期刊论文

Removal of pharmaceutical and personal care products by sequential ultraviolet and ozonation process

Qian SUI, Jun HUANG, Shuguang LU, Shubo DENG, Bin WANG, Wentao ZHAO, Zhaofu QIU, Gang YU

期刊论文

Occurrence and behavior of pharmaceuticals in sewage treatment plants in eastern China

Juan DU,Yu FAN,Xin QIAN

期刊论文

Fate and removal of typical pharmaceutical and personal care products in a wastewater treatment plant

Jie GAO,Jun HUANG,Weiwei CHEN,Bin WANG,Yujue WANG,Shubo DENG,Gang YU

期刊论文

An efficient resin for solid-phase extraction and determination by UPLCMS/MS of 44 pharmaceutical personal

Feng Zhu, Zhijian Yao, Wenliang Ji, Deye Liu, Hao Zhang, Aimin Li, Zongli Huo, Qing Zhou

期刊论文