Article
Environmental Sciences
Anna W. Sobanska
Summary: By using various calculated descriptors and chromatographic retention factor log k(IAM), models for predicting soil-water partition coefficient were successfully generated through multiple linear regression and artificial neural networks.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Biochemical Research Methods
Krzesimir Ciura, Strahinja Kovacevic, Monika Pastewska, Hanna Kapica, Martyna Kornela, Wieslaw Sawicki
Summary: Screening physicochemical properties is crucial in drug discovery, and biomimetic chromatography is an effective tool for simulating molecule-membrane interactions. This study developed a model to predict chromatographic hydrophobicity index and analyzed a set of 261 molecules to enhance understanding of pharmacological activity and toxicity. The study also utilized multiple linear regression and artificial neural networks to select the best ANN model for accurate predictions.
JOURNAL OF CHROMATOGRAPHY A
(2021)
Article
Chemistry, Medicinal
Louis Bellmann, Raphael Klein, Matthias Rarey
Summary: This article introduces a novel algorithmic method for calculating property distributions in large nonenumerable combinatorial fragment spaces. It presents the first calculations of physicochemical property distributions in prominent spaces such as Enamine's REAL Space, WuXi's GalaXi Space, and OTAVA's CHEMriya Space. Moreover, it proposes an initial approach for optimizing property distributions directly in combinatorial fragment spaces.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Chemistry, Multidisciplinary
Juliane Gluge, Martin Scheringer
Summary: This study investigates the availability and quality of the European Chemicals Agency (ECHA) database for physicochemical properties. The data in the database are compared with experimental data, revealing certain ranges with substantial discrepancies.
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA
(2023)
Article
Chemistry, Physical
Michael H. Abraham, William E. Acree
Summary: Solute descriptors based on the Abraham model were calculated for several environmentally important fluorotelomer alcohols, showing a gradual increasing trend from 1:2FTOH to 8:2FTOH. The maximum deviation from self-consistent values was 0.19 log units in calculations for vapor pressure and solubility in water.
PHYSICS AND CHEMISTRY OF LIQUIDS
(2021)
Article
Chemistry, Applied
Michael H. Abraham, William E. Acree, Xiangli Liu
Summary: The study utilized various physicochemical systems to obtain descriptors for nitro compounds and high energy compounds, which can be used to predict a wide range of properties. Surprisingly, cyclic high energy compounds without 'active' hydrogen atoms were found to have significant 'hydrogen bond' acidity, likely due to electron-deficient ring systems acting as Lewis acids.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2021)
Article
Chemistry, Medicinal
Yunsie Chung, Florence H. Vermeire, Haoyang Wu, Pierre J. Walker, Michael H. Abraham, William H. Green
Summary: We present a group contribution method (SoluteGC) and a machine learning model (SoluteML) for predicting solute parameters, as well as a machine learning model (DirectML) for predicting solvation free energy and enthalpy at 298 K. The DirectML model outperforms the other two models in terms of accuracy and can provide comparable results to advanced quantum chemistry methods. However, all three models are useful for different purposes and when combined, they can provide even more accurate predictions. Our compiled databases and prediction models are made publicly accessible through various tools and software packages.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Review
Environmental Sciences
Meg-Anne Moriceau, German Cano-Sancho, MinJi Kim, Xavier Coumoul, Claude Emond, Juan-Pedro Arrebola, Jean-Philippe Antignac, Karine Audouze, Christophe Rousselle
Summary: Blood is widely used to monitor persistent organic pollutants (POPs), but the variability in the distribution of POPs between adipose tissue and serum is poorly understood. This review found high variability in the partition coefficients of POPs between adipose tissue and serum, with the number of halogen atoms and body mass index being key factors influencing the partitioning ratios.
Article
Food Science & Technology
Sungmin Jeong, Dayeon Lee, Geunhyuk Yang, Hyukjin Kwon, Minhyo Kim, Suyong Lee
Summary: The physicochemical features of US wheat flours harvested from 1999 to 2020 were analyzed using machine learning to classify wheat flour varieties and predict bread loaf volumes. Protein content and water absorption were the main factors influencing the classification. The multilayer perceptron neural network with tuned hyperparameters showed the highest accuracy and F1-score in classification, while the use of Adam optimizer with adjusted hyperparameters greatly improved the accuracy in predicting bread loaf volume.
LWT-FOOD SCIENCE AND TECHNOLOGY
(2022)
Article
Chemistry, Applied
Jia Zhang, Minmin Li, Zhiqiang Kong, Tiecheng Bai, Rui Quan, Tengfei Gao, Lifang Duan, Yongguo Liu, Bei Fan, Fengzhong Wang
Summary: The study found that the hot-pressing process significantly affects herbicide degradation in soybean samples, and developed a predictive model based on experimental data that can be used for safety risk assessments and setting maximum residue limits for pesticides in processed products.
Article
Biochemistry & Molecular Biology
Anna W. Sobanska
Summary: The bioconcentration factor (BCF) of solutes in aquatic organisms is an important parameter that can be predicted using combinations of chromatographic retention factor log k(w)(IAM), calculated molecular descriptors, and multiple linear regression (MLR).
Article
Thermodynamics
Trevor N. Brown
Summary: The study aims to predict the partitioning coefficients of solutes in liquid solvents in equilibrium with air by combining PPLFERs and solvent density, creating empirical regressions using normalized solute descriptors and interaction parameters.
FLUID PHASE EQUILIBRIA
(2021)
Article
Pharmacology & Pharmacy
Dong-Gyun Han, Eunju Cha, Jeongmin Joo, Ji Sun Hwang, Sanghyun Kim, Taeuk Park, Yoo-Seong Jeong, Han-Joo Maeng, Sang-Bum Kim, In-Soo Yoon
Summary: Acacetin, an important ingredient found in acacia honey and medicinal plants, exhibits therapeutic effects such as antioxidative and anticancer activities. However, its oral bioavailability is low mainly due to poor solubility and stability in the gastrointestinal tract.
Review
Biochemical Research Methods
Colin F. Poole, Sanka N. Atapattu
Summary: Gas chromatography has advantages over conventional methods in measuring the physicochemical properties of ionic liquids, such as high accuracy and speed, as well as the ability to measure impure samples. In addition, most laboratories have general purpose gas chromatography instruments available, eliminating the need to purchase more specific instruments. Various physicochemical properties of ionic liquids can be accessed using gas chromatography, including gas-liquid partition constants, thermal stability, and catalytic properties.
JOURNAL OF CHROMATOGRAPHY A
(2021)
Article
Pharmacology & Pharmacy
Sujan Banik, Hideyuki Sato, Satomi Onoue
Summary: The present study developed an atorvastatin-loaded self-micellizing solid dispersion to improve its physicochemical and biopharmaceutical properties. The optimized formulation showed significant improvement in dissolution behavior and absorption compared to crystalline atorvastatin. The approach of self-micellizing solid dispersion demonstrates potential in overcoming the biopharmaceutical limitations of atorvastatin.
JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY
(2022)
Article
Pharmacology & Pharmacy
Pintu B. Prajapati, Khushbu Radadiya, Shailesh A. Shah
Summary: The study developed a chromatography method for simultaneous estimation of multiple fixed-dose combination products of metformin hydrochloride. The method was developed based on principles of quality risk management and design of experiments. It was found to be specific, accurate, and precise. Additionally, the method is versatile and eco-friendly, and can save solvent consumption.
JOURNAL OF PHARMACEUTICAL INNOVATION
(2022)
Article
Pharmacology & Pharmacy
Pintu Prajapati, Hilomi Shah, Shailesh A. Shah
Summary: A chromatography method was developed using QRM and DoE-based approach for simultaneous analysis of multiple combined dosage forms of paracetamol. The optimized method showed consistent results with the labeled claims.
JOURNAL OF PHARMACEUTICAL INNOVATION
(2022)
Article
Biochemical Research Methods
Pintu B. Prajapati, Kajal Jayswal, Shailesh A. Shah
Summary: The study introduced a high-performance thin-layer chromatography method for the simultaneous estimation of multiple drugs in Polycap capsules, which was found accurate, specific, precise, and sensitive. This method can serve as an alternative to HPLC methods for quality control of Polycap capsules.
JOURNAL OF CHROMATOGRAPHIC SCIENCE
(2021)
Article
Biochemical Research Methods
Gajanan G. Kalyankar, Prakruti N. Desai, Pintu B. Prajapati, Sandesh R. Lodha, Shrikant Joshi, Kunjan B. Bodiwala, Ashish A. Mishra, Shailesh A. Shah
Summary: A stability-indicating RP-HPLC method for pranlukast hydrate has been developed and validated, showing accuracy and precision for analysis of the drug in laboratory mixtures. The method includes stress testing under various conditions and meets the criteria set by the International Conference for Harmonization guidelines.
JOURNAL OF CHROMATOGRAPHIC SCIENCE
(2022)
Article
Chemistry, Analytical
Pintu B. Prajapati, Ankita S. Patel, Shailesh A. Shah
Summary: An economical and eco-friendly RP-HPLC method has been developed for the analysis of fixed-dose combinations of anti-hypertensive drugs. The method was developed using an enhanced analytical quality by design approach and successfully fulfilled the requirements of published methods.
JOURNAL OF AOAC INTERNATIONAL
(2022)
Article
Biochemical Research Methods
Pintu Prajapati, Ankita Patel, Shailesh Shah
Summary: A multipurpose RP-HPLC method has been developed for synchronous estimation of telmisartan fixed-dose combination (FDC) products, providing an economical and eco-friendly alternative to other chromatography methods. The method parameters were assessed for risk and optimized using a full-factorial design, ensuring control of critical parameters throughout the method's lifecycle. The RP-HPLC method was successfully validated and used for simultaneous estimation of telmisartan FDC products, meeting the labeled claim. This method fulfills the requirements of various RP-HPLC and high-performance thin layer chromatography methods.
JOURNAL OF CHROMATOGRAPHIC SCIENCE
(2022)
Article
Chemistry, Physical
Sachin Rathod, Rajesh Patidar, Debes Ray, Vinod K. Aswal, Shailesh A. Shah, Nihar Ranjan, Pratap Bahadur, Sanjay Tiwari
Summary: This study demonstrates that D-alpha-tocopheryl polyethylene glycol 1000 succinate (TPGS) spherical micelles can transform into ellipsoid and cylindrical structures upon the addition of monosaccharides such as glucose, mannose, and galactose. Structural transitions are driven by sugar-induced dehydration in the head group region, with different sugars showing varying abilities to trigger these transitions. NMR experiments reveal structural reorganizations in TPGS molecule in the presence of sugars.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Biochemical Research Methods
Pintu Prajapati, Khushali Naik, Pratik Tailor, Shailesh Shah
Summary: This study developed an improved HPTLC method based on the principles of AFMCEA and DoE for the assay of FDC of CAR and IVA, and the results were found in compliance with the labeled claim. The developed method can be used as an alternative for quality control of FDC of CAR and IVA in the pharmaceutical industry.
JOURNAL OF CHROMATOGRAPHIC SCIENCE
(2022)
Article
Biochemical Research Methods
Pintu Prajapati, Ankita Patel, Shailesh Shah
Summary: An economical and eco-friendly RP-HPLC method has been developed for synchronous estimation of multiple fixed-dose combination products of antihypertensive drugs. The method was optimized using quality risk management and DoE approach, and its operable design range and control strategy were determined. The developed method can be used as an alternative analytical tool in the pharmaceutical industry.
JOURNAL OF CHROMATOGRAPHIC SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Pintu B. Prajapati, Urmi R. Patel, Shailesh A. Shah
Summary: An eco-friendly HPTLC method was developed for the estimation of dalfampridine using a risk and DoE-based AQbD approach. This method, which includes risk parameter identification, risk assessment, optimization of high-risk parameters, and control strategy, can be used for analysis of pharmaceutical dosage forms and quality control with good performance.
JOURNAL OF THE IRANIAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Pintu B. Prajapati, Nehal M. Patel, Shailesh A. Shah
Summary: A robust HPTLC method was developed for simultaneous estimation of metronidazole and ofloxacin using enhanced analytical quality by design (AQbD) approach and DoE- and risk-based DMAIC principle. The method was validated as per ICH Q2 (R1) guideline and can be used for quality control in the pharmaceutical industry.
JOURNAL OF THE IRANIAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Analytical
Pintu Prajapati, Pratik Tailor, Abhinandan Shahi, Aneri Acharya, Shailesh Shah
Summary: A robust and green HPTLC method has been developed for the synchronous estimation of multiple fixed-dose combinations of cilnidipine in order to save time, organic solvent, and cost. The method is validated and can be used as an economical and rapid analytical tool for routine analysis and quality control in the pharmaceutical industry.
JOURNAL OF AOAC INTERNATIONAL
(2022)
Article
Chemistry, Physical
Jayant Sarolia, Deepak Kumar, Shailesh A. Shah, Pratap Bahadur, Sanjay Tiwari
Summary: This study investigates the effect of sugar incorporation on the micellization behavior of a linear triblock copolymer. The results show that the enthalpy barrier of micellization is reduced in the presence of sugar, leading to a decrease in the Gibbs free energy of micellization. These changes are attributed to the modulation of water structures in the micelle interface microenvironment, emphasizing the role of temperature in regulating copolymer-solvent interactions.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Pharmacology & Pharmacy
Sachin Rathod, Shristi Arya, Shirisha Kanike, Shailesh A. Shah, Pratap Bahadur, Sanjay Tiwari
Summary: This review discusses the approaches of improving solubilization and bioavailability of quercetin (QCT) using nanoformulations.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2022)
Article
Biochemical Research Methods
Pintu Prajapati, Abhinandan Shahi, Aneri Acharya, Veera Shakar Pulusu, Shailesh Shah
Summary: According to the principles of WAC, it is important to avoid using teratogenic and carcinogenic organic solvents in order to protect the environment and analysts. Therefore, a green RP-HPLC method based on WAC was developed and validated for the simultaneous analysis of anti-hypertensive drugs in human plasma. The development of the method was guided by the analytical quality by design approach and involved the optimization of critical method variables using design of experiments and chemometrics concepts.
JOURNAL OF CHROMATOGRAPHIC SCIENCE
(2023)
Article
Pharmacology & Pharmacy
Greta Camilla Magnano, Marika Quadri, Elisabetta Palazzo, Roberta Lotti, Francesca Loschi, Stefano Dall'Acqua, Michela Abrami, Francesca Larese Filon, Alessandra Marconi, Dritan Hasa
Summary: This study aimed to investigate the loading of sildenafil citrate in three commercial transdermal vehicles using 3D full-thickness skin equivalent and compare the results with permeability experiments using porcine skin. The results showed that the results obtained using the 3D skin equivalent were comparable to those obtained using porcine skin, suggesting that the 3D skin model can be a valid alternative for ex-vivo skin absorption experiments.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2024)
Article
Pharmacology & Pharmacy
James W. Mckeage, Andrew Z. H. Tan, Andrew J. Taberner
Summary: Needle-free jet injection is a promising alternative drug delivery technique that offers rapid, non-invasive, and large-volume injections. The study presents a prototype multi-orifice nozzle and a computational fluid dynamic model to demonstrate the feasibility and effectiveness of this technology.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2024)