Validation of an in-line Raman spectroscopic method for continuous active pharmaceutical ingredient quantification during pharmaceutical hot-melt extrusion

A calibration model for in-line API determination was developed based on Raman spectra collected during hot-melt extrusion. This predictive model was validated by calculating the accuracy profile based on the analysis results of validation experiments. Furthermore, based on the data of the accuracy profile, the measurement uncertainty was determined. Finally, the robustness of the model was evaluated.     

活性白土对油脂溶液中β-胡萝卜素的吸附热力学及动力学研究

探讨了活性白土(AAB)对油脂溶液中β-胡萝卜素的吸附热力学及动力学特征,AAB对β-胡萝卜素的吸附行为可用Langmuir和Freundlich等温式进行描述,相关性均较好,在高温条件下(75～95℃),AAB对β-胡萝卜素的吸附更符合Freundlich模型的吸附行为.分别采用拟一级反应乖拟二级反应模型描述了吸附动力学数据,表明AAB吸附β-胡萝卜素适合于拟二级吸附动力学行为,且高温有利于提高吸附量和吸附速率.AAB对β-胡萝卜素的吸附表现活化能E_a为38.673kJ/mol,表明整个吸附过程涉及到化学吸附作用;通过对吸附热力学参数△H、△S及△G的分析,表明吸附过程是自发进行且伴随着吸热及熵值的增加,吸附趋势随着温度的升高而有所增大.     

聚合动力学研究方法进展

从构造聚合动力学模型所采用的数学方法出发 ,对聚合动力学模型———概率统计模型、机理模型及基于MonteCarlo模拟模型等的进展进行了综述。     

水蒸汽流化条件下的煤气化实验与模型研究

本文在实验室条件下对赤峰的两种褐煤进行了煤热解气化实验研究，考察了气化室温度和流化状态等实验条件变化对煤气产率，组分的影响，得到了具体条件下的煤气化综合过程实验数据。     

TS-1/H2O2催化模拟汽油中噻吩的选择氧化研究

随着环境法规的日益严格,世界各国对于燃料中硫质量分数做了新的规定,要求车用燃料的硫控制在10×10-6~50×10-6,燃料电池硫的质量分数控制为(1×10-6。要达到这样高的脱硫深度,传统的脱硫方法面临着极大的挑战[1]。因此,其他非HDS脱硫方法受到研究者关注,其中氧化萃取深度脱硫     

基于PC-SAFT方程研究多孔介质中水合物相平衡的预测模型

对多孔介质中水合物的形成条件预测模型进行了研究.利用微扰链-统计缔合流体理论状态方程(PC-SAFT)结合van der Waals-Platteuw模型和毛细管Kelvin模型,建立了用于多孔介质水合物体系的相平衡预测模型.在此模型基础上,针对甲烷水合物和CO2水合物对界面张力作了进一步的研究.根据多孔介质水合物相平...     

基于扩散势能和自由体积的自扩散系数模型

A new model for self-diffusion coe±cients was proposed based on both the concepts of molecular free volume and activation energy. The unknown parameters of this model were clearly defined and compared with the Chapman-Enskog model. At the same time a new method for calculating activation energy was devised and applied to the new model. In addition, the free volume was defined by implementing the generic van der Waals equation of state, the radial distribution function of which was obtained by using the MorsaliGoharshadi empirical formula. Under the same conditions, the new model was better than the original free volume model.     

双酚A与碳酸二苯酯酯交换反应动力学研究进展

综述了双酚A与碳酸二苯酯熔融酯交换制备聚碳酸酯的反应动力学模型的研究进展,对官能团模型和分子碎片模型两种比较成功的动力学模型进行了详细的说明.介绍了一种新的四面体中间物模型,并对由不同模型导出的动力学方程式的计算结果与实验结果进行了讨论和比较.通过官能团模型可以得到反应级数,活化能,反应速率常数以及平衡常数,分子碎片模型最显著的优势是可以随时跟踪物质的浓度变化,进而得到物系的分子量分布和平均分子量,四面体中间物模型的计算结果与已有的实验数据符合良好,同时对动力学的进一步研究提出了改进方向.     

An elastic-plastic hybrid adhesion model for contacting rough surfaces in the presence of molecularly thin lubricant

The study of adhesion has received considerable attention in recent years, partly due to advances in the design and fabrication of micro/nano devices. Many adhesion investigations are centered on single-spherical-contact models, which include the classic Johnson-Kendall-Roberts (JKR), improved Derjaguin-Muller-Toporov (IDMT), and Maugis-Dugdale (MD) models. Based on the IDMT single-asperity model, adhesive rough surface contact models have also been developed, which are valid for elastic and elastic-plastic contact conditions. A limitation of the IDMT-based models is that they are only valid for application cases with low adhesion parameter values. In this research, a contacting rough surface adhesion model was developed by combining an extended Maugis-Dugdale (EMD) model (which is only valid for elastic contacts) with an IDMT-based elastic-plastic adhesion model. The proposed model, termed the elastic-plastic hybrid adhesion model, is valid for the entire adhesion parameter range and also for elastic-plastic contacts. The proposed model gives results similar to the EMD rough surface model when the contact is primarily elastic. Moreover, the proposed model was compared to an IDMT-based model (ISBL model) and both gave similar results for contacts with low adhesion parameter values. With high adhesion parameter values, the ISBL model fails, whereas the proposed model correctly predicts higher adhesion. Last, based on the stiffness of the external force, the instability for adhesive rough surfaces in contact was also discussed, and it was postulated that a high peak value of the external force stiffness directly relates to the unstable contact process.     

ADSORPTION DYNAMICS OF MACROPOROUS POLYMERIC ADSORBENT 1．The Studies on the Particle Diffusion Mass—Transfer Process

The adsorption dynamics for phenol in aqueous solution of the adsorbent based on polystyrene was studied.In order to distinguish with the Boyd quasi-homogeneous model of the inner structure of ion-exchanger,the particle diffusion model including surface diffustion model and porediffusion model was suggested which is suitable to the macroporous adsorbent.The diffusiondetermination step of the adsorption pocess was established and the effective diffusion coefficient was also determined.The influence of surface diffusion and pore difusion on the particle diffusion rate was investigated qualitatively.All of these were very important to improve the structure of the macroporous adsorbent in order to improve the mass-transfer rate.     

Development of machine learning model and analysis study of drug solubility in supercritical solvent for green technology development

The current research is focused on development of machine learning model for estimation of pharmaceutical solubility in supercritical CO₂ as the green solvent. The main aim is to assess the suitability of supercritical processing for preparation of nanomedicine. Oxaprozin was taken as model drug for the solubility measurements, and its solubility was determined at different operational conditions by variation of temperature and pressure of the process. Artificial Neural Network (ANN) model was implemented for simulation of the drug solubility, and the best model was obtained with R² greater than 0.99 for the training and validation as well. The tested model was then exploited to understand the process, and it turned out that both pressure and temperature had major and considerable influence on the solubility of Oxaprozin in supercritical carbon dioxide as solvent. However, the effect of pressure was shown to be more significant on the solubility compared to the effect of pressure, which was attributed to the effect of pressure on the density of the supercritical solvent. The developed ANN model was indicated to be robust in estimating the values of drug solubility in wide range of conditions which can save time and cost of the measurements.     

ADSORPTION DYNAMICS OF MACROPOROUS POLYMERIC ADSORBENT I. The Studies on the Particle Diffusion Mass-Transfer Process

1 INTRODUCTIONBoyd et al established the foundation of ion-exchange dynamics based on the Fick's Law intothe process of ion-exchange diffusion at firstll]. At present time, most of studies for themacroporous adsorption resin are focus on the synthesis of new adsorbent, observing the effectof some conditions on the adsorption capacity and adsorption selectivity. But there are nopedicular studies on the aspect of adsorption dynamics, such as mass-transfer rate, mass-transfermechanism and so…     

Proficiency testing as a tool for assessing the medical and economic impact of laboratory results: The blood coagulation case

An international commercial proficiency testing scheme was used to evaluate the impact of laboratory results on clinical decisions. The affect on atrial fibrillation was chosen as a model with 16 Israeli laboratories participating in an international study. A Markov model was constructed to evaluate the impact of any inaccurate results on the clinical outcomes. From the proficiency test study and the Markov model, 13–21% of the results were inaccurate and would have yielded erroneous medical decisions.     

近红外光谱-径向基神经网络在异烟肼片无损定量分析中的应用

应用异烟肼片粉末的近红外漫反射光谱数据分别结合偏最小二乘法(PLS)和径向基神经网络(RBFNN)建立定量分析模型,并用所建模型对预测集样品进行了预测,结果表明:应用RBFNN所建立的定量分析模型优于PLS模型,相关系数(r)值由0.99593提高到0.99734,交互验证均方根误差(RMSECV)值由0.00523下降到0.00423,预测均方根误差(RMSEP)值由0.00614下降到0.00501。     

Base-line model for identifying the bioaccumulation potential of chemicals

The base-line modeling concept presented in this work is based on the assumption of a maximum bioconcentration factor (BCF) with mitigating factors that reduce the BCF. The maximum bioconcentration potential was described by the multi-compartment partitioning model for passive diffusion. The significance of different mitigating factors associated either with interactions with an organism or bioavailability were investigated. The most important mitigating factor was found to be metabolism. Accordingly, a simulator for fish liver was used in the model, which has been trained to reproduce fish metabolism based on related mammalian metabolic pathways. Other significant mitigating factors, depending on the chemical structure, e.g. molecular size and ionization were also taken into account in the model. The results (r(2)=0.84) obtained for a training set of 511 chemicals demonstrate the usefulness of the BCF base line concept. The predictability of the model was evaluated on the basis of 176 chemicals not used in the model building. The correctness of predictions (abs(logBSF(Obs)-logBCF(Calc))=0.75)) for 59 chemicals included within the model applicability domain was 80%.     

油/水/表面活性剂所组成分散体系的数学模型

对分散体系的研究,大多采用经验或半经验的方式。例如,表面活性剂的亲水、亲油性平衡值(Hydiophihc-Lipophilic Balance,HLB值),其不确定性使得人们很难利用HLB值来决定某一具体的表面活性剂的实用性;尽管Delichatsios等在研究动力学条件对分散结果的影响时提供了很有价值的关系式,但这类关系式却无法反映动力学条件和表面活性剂在分散体系形成中的关系及重要性,类似的问题在分散体系的研究中相当普遍,且很难满足人们的实际需要,本文尝试在前人研究的基础上,利用分散体系研究中比较成熟的基本概念,用数学方法建立由各量化数学参数所组成的数学模型。     

Modelling drugs and receptors using potentials: examples in the GPCRs' domain

Shape complementarity, electrostatic and hydrophobic matching, were used to model drugs and receptors. From known experimental data on alpha1A/alpha2A-adrenergic ligands and alpha1A/alpha2A-adrenoceptors, a model for the ligand binding sites, based on the structure of bacteriorhodopsin as a template, was proposed and built. Agonists and antagonists have overlapping but different binding sites. Emphasis was given on the role of the disulphide bridge and on the role of the sodium site. The model was extended to other G-protein coupled receptors.     

苯甲酸类化合物小鼠经口LD50定量构效关系的研究

采用化合物定量结构-毒性效应关系(QSTR)方法研究了39个苯甲酸类化合物的各种量化参数对小鼠经口急性毒性(LD50)的影响,并建立了毒性预测模型.为了得到更准确的毒性预测模型,各个参数的交叉项同时考虑在内,利用线性回归方法得到了苯甲酸类化合物小鼠经口急性毒性预测模型(相关系数为0.958 2).该模型具有很好的预测能力.     

Single and Binary Dye Adsorption of Methylene Blue and Methyl Orange in Alcohol Aqueous Solution via Rice Husk Based Activated Carbon: Kinetics and Equilibrium Studies

The present work was mainly focused on the single and binary adsorption of methylene blue(MB) and methyl orange(MO) from alcohol aqueous solution over rice husk based activated carbon(RHAC). The study of single dye adsorption equilibrium experiments found that the Langmuir adsorption model was consistent with the adsorption behavior of RHAC on MB and MO, indicating that it was a single layer adsorption. The adsorption behavior conformed to the pseudo-second-order kinetic model. The binary dye adsorption experiments showed that the Langmuir-Freundlich model could be applied to describe the adsorption behavior of RHAC on MB and MO. Comparation with the single dye system, the adsorption capacity on the binary dye system was larger, and there was "competitive adsorption" and "synergistic adsorption" effects existed. Meanwhile, the pseudo-second-order kinetic model also fit for the binary dye adsorption behavior.