Hydrogen Isotope Labeling of Pharmaceuticals Via Dual Hydrogen Isotope Exchange Pathways Using CdS Quantum Dot Photocatalyst
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Maity, Rajendra↗
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Dual-Use Pharmaceuticals: Innovative Strategy for Detection in a Globalized Pharmaceutical Landscape and The Growing Need Cross Sector Collaborations
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Straut Langlinais, Christine Michelle [Sandia Nati↗
A novel peridynamics-based approach to predict pharmaceutical tablet robustness
The pharmaceutical drug product development process can be greatly accelerated through the use of modeling and simulation techniques to predict the manufacturability and performance of a given formulation. The anticipation and possible mitigation of tablet damage due to manufacturing stresses represents a specific area of interest in the pharmaceutical industry for predicting formulation and tableting performance. While the finite element method (FEM) has been extensively used for predicting the mechanical behavior of powder material in the compaction processes, a shortcoming of the approach is the inherent difficulty to predict discontinuities (e.g., damage or cracking) within a tablet as FEM is a continuum-based approach. In this work, we propose a novel method utilizing peridynamics (PD), a numerical method that can capture discontinuities such as tablet fracture, to predict the evolution of damage and breakage in pharmaceutical tablets. The approach links (1) the finite element method – to elucidate the behavior of powders during die compaction – with (2) the peridynamics modeling technique – to model the discontinuous nature of damage and predict tablet breakage during the critical stages of unloading and ejection from the compression die. This short communication presents a proof of concept including a workflow to calibrate the linked FEM-PD simulation models. Further, it demonstrates promising results from a preliminary experimental validation of the approach. Following further development, this approach could be used to guide the optimization of compression processes through targeted changes to formulation material properties, compression process conditions, and/or tooling geometries to deliver improved process efficiency and tablet robustness.
36 MATERIALS SCIENCE↗
Characterizing the Solvation Characteristics of Deep Eutectic Solvents Composed of Active Pharmaceutical Ingredients as a Hydrogen Bond Donor and/or Acceptor
The formation of eutectic mixtures from active pharmaceutical ingredients (APIs) has emerged as an effective technique to develop liquid pharmaceutical formulations. API-based deep eutectic solvents (DESs) enhance the water solubility of APIs and avoid their recrystallization. The physico-chemical properties of API-DESs can be easily modulated by judicious selection of a hydrogen bond acceptor (HBA) or hydrogen bond donor (HBD) excipient that is mixed with the API. Solvation properties of API-DESs can help in understanding the role of ionic and non-ionic excipients towards the overall solvation interactions of these DESs. In this study, the solvation characteristics of three subclasses of API-DESs containing API-HBAs, API-HBDs, or API-HBAs and API-HBDs are investigated. Inverse gas chromatography is employed to study solute-solvent interactions of a variety of probe molecules for twenty different API-DESs. Among the API-DESs comprised of API-HBAs and carboxylic acid or diol-based HBDs, DESs containing diol-based HBDs exhibited stronger dipolar, hydrogen bond basicity, and hydrogen bond acidity interactions compared to carboxylic acid-based HBDs. No significant differences were observed in the solvation properties of DESs comprised of API HBAs and API HBDs. API-DESs comprised of the choline chloride HBA and API-HBDs exhibited stronger hydrogen bond acidity and dipolarity and weaker dispersive-type interactions among the DESs evaluated in this study. An in-depth evaluation of solvation properties for these DESs is important to completely exploit their potential in separation science as well as the fields of biomaterial science, pharmaceutical chemistry, and biotechnology.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Enabling energy‐efficient manufacturing of pharmaceutical solid oral dosage forms via integrated techno‐economic analysis and advanced process modeling
Abstract The global pharmaceutical industry is a trillion‐dollar market. However, the pharmaceutical sector often lags in manufacturing innovation and automation which limits its potential to maximize energy efficiency. The integration of techno‐economic analysis (TEA) with advanced process models as part of an overarching smart manufacturing platform, can help industries create business models, which can be adapted for manufacturing to reduce energy consumption and operating costs while ensuring product quality which can further enable a more sustainable process operation. In this study, a rational design of experiment on three unit‐operations (wet granulation, drying, and milling) was performed on a batch (case 1) and continuous (case 2) pharmaceutical process to obtain experimental data. Process models for predicting product quality and energy efficiency of each of the three‐unit operations were developed. The experimental data were used to validate the models and good agreement was observed. The energy consumption of each unit operation was calculated using statistical models relating the power consumption and the process parameters. The developed process models and energy models were further integrated into a TEA framework, which quantified the energy and monetary cost of manufacturing for both batch and continuous manufacturing cases. With this integrated framework, energy costs savings of ~33% was obtained in the continuous manufacturing process (case 2) over the batch process (case 1).
Sampat, Chaitanya↗
A Comparative Metagenomic Analysis of Specified Microorganisms in Groundwater for Non-Sterilized Pharmaceutical Products
In pharmaceutical manufacturing, ensuring product safety involves the detection and identification of microorganisms with human pathogenic potential, including Burkholderia cepacia complex (BCC), Escherichia coli, Pseudomonas aeruginosa, Salmonella enterica, Staphylococcus aureus, Clostridium sporogenes, Candida albicans, and Mycoplasma spp., some of which may be missed or not identified by traditional culture-dependent methods. In this study, we employed a metagenomic approach to detect these taxa, avoiding the limitations of conventional cultivation methods. We assessed the groundwater microbiome’s taxonomic and functional features from samples collected at two locations in the spring and summer. All datasets comprised 436–557 genera with Proteobacteria, Bacteroidota, Firmicutes, Actinobacteria, and Cyanobacteria accounting for > 95% of microbial DNA sequences. The aforementioned species constituted less than 18.3% of relative abundance. Escherichia and Salmonella were mainly detected in Hot Springs, relative to Jefferson, while Clostridium and Pseudomonas were mainly found in Jefferson relative to Hot Springs. Multidrug resistance efflux pumps and BlaR1 family regulatory sensor-transducer disambiguation dominated in Hot Springs and in Jefferson. These initial results provide insight into the detection of specified microorganisms and could constitute a framework for the establishment of comprehensive metagenomic analysis for the microbiological evaluation of pharmaceutical-grade water and other non-sterile pharmaceutical products, ensuring public safety.
59 BASIC BIOLOGICAL SCIENCES↗
Deep eutectic solvents as green and sustainable diluents in headspace gas chromatography for the determination of trace level genotoxic impurities in pharmaceuticals
Genotoxic impurities (GTIs) are potential carcinogens that need to be controlled down to ppm or lower concentration levels in pharmaceuticals under strict regulations. The static headspace gas chromatography (HS-GC) coupled with electron capture detection (ECD) is an effective approach to monitor halogenated and nitroaromatic genotoxins. Deep eutectic solvents (DESs) possess tunable physico-chemical properties and low vapor pressure for HS-GC methods. In this study, zwitterionic and non-ionic DESs have been used for the first time to develop and validate a sensitive analytical method for the analysis of 24 genotoxins at sub-ppm concentrations. Compared to non-ionic diluents, zwitterionic DESs produced exceptional analytical performance and the betaine: 7 (1,4- butane diol) DES outperformed the betaine: 5 (1,4-butane diol) DES. Limits of detection (LOD) down to the 5-ppb concentration level were achieved in DESs. Wide linear ranges spanning over 5 orders of magnitude (0.005–100 µg g –1 ) were obtained for most analytes with exceptional sensitivities and high precision. The method accuracy and precision were validated using 3 commercially available drug substances and excellent recoveries were obtained. Finally, this study broadens the applicability of HS-GC in the determination of less volatile GTIs by establishing DESs as viable diluent substitutes for organic solvents in routine pharmaceutical analysis.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Optical 14 C Tracing for Biological and Pharmaceutical Applications Using Two-Color Cavity Ringdown Spectroscopy
Laser-based 14 C quantitation has been proposed as a more affordable, higher-throughput, table-top alternative to accelerator mass spectrometry (AMS). Here, we demonstrate the feasibility of a mid-IR 14 C detector based on two-color cavity ringdown spectroscopy (2C-CRDS) for low-level 14 C isotope tracing in biological studies. The 2C-CRDS technique quantifies the sample 14 C content by measuring the 14 CO 2 absorption signals from the combusted samples with mid-IR lasers. With 2C-CRDS, we previously demonstrated the most sensitive and accurate optical measurements of 14 CO 2 . The current detection sensitivity and quantitation accuracy of the instrument, at a few parts per quadrillion (where a quadrillion = 10 15 ) 14 C/C mole fraction, is competitive against AMS. Here, by applying the 2C-CRDS 14 C sensor to two applications relevant to 14 C-labeled biochemical analysis and pharmaceutical studies, we demonstrate sub-fCi level (where 1 fCi = 10 –15 Ci) quantitation of sample 14 C activity, with a minimum sample-size requirement of 3 mg of carbon. The current measurement throughput, ~25 min/sample, is largely limited by the sampling efficiency of the online combustion and CO 2 processing interface to the 2C-CRDS instrument. The possibility of a significantly improved measurement throughput of a few minutes per sample is suggested by the results of a flow-through 14 CO 2 sampling scheme. In conclusion, this improved measurement efficiency, combined with the relatively low cost and compact size of a 2C-CRDS sensor, could potentially revolutionize high-sensitivity 14 C tracing in biological, pharmaceutical, and clinical studies.
60 APPLIED LIFE SCIENCES↗
Methods of Securing Chemical and Pharmaceutical Knowledge and Recommendations for International Institutions to Enhance Research Integrity
Here, this paper examines strategies for securing chemical and pharmaceutical expertise in a globalized research environment, focusing on safeguarding intellectual property and preventing the misuse of sensitive and potentially dual-use information. The product of collective efforts between Pacific Northwest National Laboratory, Carol Davila University of Medicine and Pharmacy, and New Bulgarian University, highlights the challenges and opportunities posed by cross-border research collaborations, particularly in the context of differing regulatory frameworks and research cultures. It explores current mechanisms to prevent data loss and unauthorized access to sensitive information while assessing the effectiveness of existing security measures, frameworks, and international export control regimes. The approach examines the differing methodologies for promoting transparency, trust-building, and mutual accountability in joint research projects to cultivate secure data-sharing practices and intellectual property. It provides recommendations for international institutions to implement security guidelines in framing research priorities, encourages continual training and education programs, and the integration of processes for monitoring research compliance. This partnership aims to advance scientific innovation while maintaining global stability, ensuring compliance with international norms, and safeguarding valuable intellectual property as measures in chemical and pharmaceutical research security practices continue to expand due to international collaboration and knowledge exchange.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Meeting Report on the 3rd Chinese American Society for Mass Spectrometry Conference—Advancing Biological and Pharmaceutical Mass Spectrometry
Following the highly successful Chinese American Society for Mass Spectrometry (CASMS) conferences in the previous 2 years, the 3rd CASMS Conference was held virtually on August 28–31, 2023, using the Gather. Town platform to bring together scientists in the MS field. The conference offered a 4-day agenda with a scientific program consisting of two plenary lectures, and 14 parallel symposia in which a total of 70 speakers presented technological innovations and their applications in proteomics and biological MS and metabo-lipidomics and pharmaceutical MS. In addition, 16 invited speakers/panelists presented at two research-focused and three career development workshops. Moreover, 86 posters, 12 lightning talks, 3 sponsored workshops, and 11 exhibitions were presented, from which 9 poster awards and 2 lightning talk awards were selected. Furthermore, the conference featured four young investigator awardees to highlight early-career achievements in MS from our society. In conclusion, the conference provided a unique scientific platform for young scientists (i.e. graduate students, postdocs, and junior faculty/investigators) to present their research, meet with prominent scientists, learn about career development, and job opportunities (http://casms.org).
96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
Heterogeneous photo-Fenton-like degradation of emerging pharmaceutical contaminants in wastewater using Cu-doped MgO nanoparticles
In this study, a facile thermal decomposition method was utilized to synthesize Cu-doped MgO nanoparticles possessing mesoporosity. These mesoporous Cu doped MgO nanoparticles were shown to be efficient photo-Fenton-like catalysts for the degradation of emerging pharmaceutical contaminants in wastewater and were able to completely oxidize salicylic acid within 1 hour under optimized conditions. Tetracycline was shown to be converted to other intermediates with a large portion of it undergoing full mineralization. Batch experiments were conducted to demonstrate the effects of Cu loading on MgO, overall catalyst loading, and H 2 O 2 concentration on the salicylic acid and tetracycline conversion and rate constants. Quenching experiments revealed that both •OH radicals or HO 2 •/•O 2 - radicals were involved in the reaction, with the latter showing a higher contribution. The surface dissolution of MgO was shown to facilitate a high pH environment which completely prevented Cu from leaching out of the catalyst while retaining high activity. The catalyst reusability was shown to be satisfactory with high activity and conversion being preserved over five cycles.
04 OIL SHALES AND TAR SANDS↗
Efficient electrochemical CO[subscript 2] reduction to CO by metal and nitrogen co-doped carbon cata
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Gang, Yang↗
Behavior of astatine and bismuth in non-conventional solvents: Extraction into imidazolium-based ionic liquid and methyl anthranilate with active pharmaceuticals binary mixtures from nitric acid media
Astatine is one of the least chemically studied elements and its behavior in the presence of non- conventional solvents has not been investigated before. This work considers both hydrophobic ionic liquids and binary mixtures as alternatives to conventional solvents. The study is based on the extraction of astatine and bismuth (target material required to produce astatine) into imidazolium-based ionic liquid, and binary mixtures formed by active pharmaceuticals (ibuprofen, lidocaine) and a food grade ingredient (methyl anthranilate). It is shown that both the ionic liquid and binary mixtures can successfully extract At from nitric acid media, but extraction of Bi into the ionic liquid is very inefficient, resulting in a good separation factor for these two elements in the entire studied acidity range. Extraction of At into binary mixtures is very efficient, having distribution ratio values as high as 1000, while the behavior of Bi under these conditions depends on the composition of the mixture. Furthermore, a mathematical model has been developed to fit both At and Bi experimental data and applied to determine corresponding thermodynamic extraction constants.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Probing Molecular Packing of Amorphous Pharmaceutical Solids Using X-ray Atomic Pair Distribution Function and Solid-State NMR
The structural investigation of amorphous pharmaceuticals is of paramount importance in comprehending their physicochemical stability. However, it has remained a relatively underexplored realm primarily due to the limited availability of high-resolution analytical tools. Here in this study, we utilized the combined power of X-ray pair distribution functions (PDFs) and solid-state nuclear magnetic resonance (ssNMR) techniques to probe the molecular packing of amorphous posaconazole and its amorphous solid dispersion at the molecular level. Leveraging synchrotron X-ray PDF data and employing the empirical potential structure refinement (EPSR) methodology, we unraveled the existence of a rigid conformation and discerned short-range intermolecular C–F contacts within amorphous posaconazole. Encouragingly, our ssNMR 19 F– 13 C distance measurements offered corroborative evidence supporting these findings. Furthermore, employing principal component analysis on the X-ray PDF and ssNMR data sets enabled us to gain invaluable insights into the chemical nature of the intermolecular interactions governing the drug–polymer interplay. These outcomes not only furnish crucial structural insights facilitating the comprehension of the underlying mechanisms governing the physicochemical stability but also underscore the efficacy of synergistically harnessing X-ray PDF and ssNMR techniques, complemented by robust modeling strategies, to achieve a high-resolution exploration of amorphous structures.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Evaluating efficacy of indoor non-pharmaceutical interventions against COVID-19 outbreaks with a coupled spatial-SIR agent-based simulation framework
Contagious respiratory diseases, such as COVID-19, depend on sufficiently prolonged exposures for the successful transmission of the underlying pathogen. It is important that organizations evaluate the efficacy of non-pharmaceutical interventions aimed at mitigating viral transmission among their personnel. We have developed a operational risk assessment simulation framework that couples a spatial agent-based model of movement with an agent-based SIR model to assess the relative risks of different intervention strategies. By applying our model on MIT’s Stata center, we assess the impacts of three possible dimensions of intervention: one-way vs unrestricted movement, population size allowed onsite, and frequency of leaving designated work location for breaks. We find that there is no significant impact made by one-way movement restrictions over unrestricted movement. Instead, we find that reducing the frequency at which individuals leave their workstations combined with lowering the number of individuals admitted below the current recommendations lowers the likelihood of highly connected individuals within the contact networks that emerge, which in turn lowers the overall risk of infection. We discover three classes of possible interventions based on their epidemiological effects. By assuming a direct relationship between data on secondary attack rates and transmissibility in the agent-based SIR model, we compare relative infection risk of four respiratory illnesses, MERS, SARS, COVID-19, and Measles, within the simulated area, and recommend appropriate intervention guidelines.
60 APPLIED LIFE SCIENCES↗
Dosage unit uniformity and dissolution testing of extended-release pharmaceutical products marketed in the U.S.
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60 APPLIED LIFE SCIENCES↗
Novel applications of ultrasonic atomization in the manufacturing of fine chemicals, pharmaceuticals, and medical devices
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗