Application of the Consonance Solvent Concept for Accurate Prediction of Buckminster Solubility in 180 Net Solvents using COSMO-RS Approach

Cysewski, Piotr

doi:10.3390/sym11060828

Cited by 7 publications

(4 citation statements)

References 64 publications

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“…However, this introduces errors in the solubility computations, the significance of which is difficult to estimate. Therefore, for the purpose of validating the ability of COSMO-RS to predict the solubility of DAP, a different strategy was adopted using a method called the consonance solvent approach [ 64 ]. This approach is based on the identification of reference solvents for which the solubility is known and using these data to indirectly calculate the thermodynamic properties of the melt.…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, screening is essential to optimize the number and type of reference solvents. This set of best-selected reference solvents is called consonance solvents and can minimize the overall error of solubility calculations [ 64 ]. For an adequate representation of the structure of dapsone and all solvents, the sets of relevant conformations were generated using COSMOconf 4.2 [ 65 ] and optimized with the aid of TURBOMOLE version TURBOMOLE V7-5-1 (V7-5-1 23 Dez 2020, Dassault Systèmes: Vélizy-Villacoublay, France,) [ 66 ] interfaced with BIOVIA TmoleX version 21.0.1 [ 67 ] as a default engine for geometries optimization.…”

Section: Methodsmentioning

confidence: 99%

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Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures

Cysewski,

Przybyłek,

Jeliński

2023

Materials

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Dapsone is an effective antibacterial drug used to treat a variety of conditions. However, the aqueous solubility of this drug is limited, as is its permeability. This study expands the available solubility data pool for dapsone by measuring its solubility in several pure organic solvents: N-methyl-2-pyrrolidone (CAS: 872-50-4), dimethyl sulfoxide (CAS: 67-68-5), 4-formylmorpholine (CAS: 4394-85-8), tetraethylene pentamine (CAS: 112-57-2), and diethylene glycol bis(3-aminopropyl) ether (CAS: 4246-51-9). Furthermore, the study proposes the use of intermolecular interactions as molecular descriptors to predict the solubility of dapsone in neat solvents and binary mixtures using machine learning models. An ensemble of regressors was used, including support vector machines, random forests, gradient boosting, and neural networks. Affinities of dapsone to solvent molecules were calculated using COSMO-RS and used as input for model training. Due to the polymorphic nature of dapsone, fusion data are not available, which prohibits the direct use of COSMO-RS for solubility calculations. Therefore, a consonance solvent approach was tested, which allows an indirect estimation of the fusion properties. Unfortunately, the resulting accuracy is unsatisfactory. In contrast, the developed regressors showed high predictive potential. This work documents that intermolecular interactions characterized by solute–solvent contacts can be considered valuable molecular descriptors for solubility modeling and that the wealth of encoded information is sufficient for solubility predictions for new systems, including those for which experimental measurements of thermodynamic properties are unavailable.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures

Cysewski,

Przybyłek,

Jeliński

2023

Materials

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“…This reference solvent procedure was previously used with varying effectiveness, depending on the system under consideration. 21 In general, the proper selection of a reference solvent can provide a reasonable solubility estimate. Such a solvent is commonly referred to as a consonance solvent.…”

Section: Materiał I Metodymentioning

confidence: 99%

“…Such a solvent is commonly referred to as a consonance solvent. 15,21 It is interesting to note that this approach is not utilized for the practical prediction of solubility in solvent mixtures.…”

Section: Materiał I Metodymentioning

confidence: 99%

Predicting sulfanilamide solubility in the binary mixtures using a reference solvent approach

Piotr,

Maciej,

Tomasz

2024

Polim. Med.

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Background. Solubility is a fundamental physicochemical property of active pharmaceutical ingredients. The optimization of a dissolution medium aims not only to increase solubility and other aspects are to be included such as environmental impact, toxicity degree, availability, and costs. Obtaining comprehensive solubility characteristics of chemical compounds is a non-trivial and demanding process. Therefore, support from theoretical approaches is of practical importance.Objectives. This study aims to examine the accuracy of the reference solubility approach in the case of sulfanilamide dissolution in a variety of binary solvents. This pharmaceutically active substance has been extensively studied, and a substantial amount of solubility data is available. Unfortunately, using this set of data directly for theoretical modeling is impeded by noticeable inconsistencies in the published solubility data. Hence, this aspect is addressed by data curation using theoretical and experimental confirmations. Materials and methods.In the experimental part of our study, the popular shake-flask method combined with ultraviolet (UV) spectrophotometric measurements was applied for solubility determination. The computational phase utilized the conductor-like screening model for real solvents (COSMO-RS) approach.Results. The analysis of the results of solubility calculations for sulfonamide in binary solvents revealed abnormally high error values for acetone-ethyl acetate mixtures, which were further confirmed with experimental measurements. Additional confirmation was obtained by extending the solubility measurements to a series of homologous acetate esters. Conclusions.Our study addresses the crucial issue of coherence of solubility data used for many theoretical inquiries, including parameter fitting of semi-empirical models, in-depth thermodynamic interpretations and application of machine learning protocols. The effectiveness of the proposed methodology for dataset curation was demonstrated for sulfanilamide solubility in binary mixtures. This approach enabled not only the formulation of a consistent dataset of sulfanilamide solubility binary solvent mixtures, but also its implementation as a qualitative tool guiding rationale solvent selection for experimental solubility screening.

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A review on the current status of dye‐sensitized solar cells: Toward sustainable energy

Korir,

Kibet,

Ngari

2024

Energy Science & Engineering

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Dye‐sensitized solar cells (DSSCs) are among the most attractive third‐generation photovoltaic technologies due to their low toxicity, versatility, roll‐to‐roll compatibility, ultralightness, and attractive power conversion efficiencies (PCEs). However, their transition from the laboratory scale to the industrial scale has been slow due to their inability to compete with silicon‐based cells in terms of efficiencies and stabilities. Research activities on DSSCs have been ongoing for several decades to improve the efficiency and cost‐effectiveness of photovoltaics but these attempts are still inadequate. Their chemical and physical properties must be refined to increase efficiency and commercialization. This review provides a concise overview of the recent advances taking place in the DSSCs research field, including molecular engineering technologies, the quest for superior carrier transport materials (CTMs), efficient sensitizers, and better electrodes. Also, this review compiles knowledge of the historical development of DSSCs, the current advancements such as control of surface morphologies, doping strategies, modeling and simulation, characterization, and recent cutting‐edge research happenings in photovoltaic research. Finally, nanostructured materials that have been used as photoelectrodes and the practical applications of DSSCs in internet of things (IoT) and portable electronics are examined to identify challenges and future advancements. The main aim of this work is to be a pathfinder for scientific researchers in this field exploring various energy harvesting materials and optimization strategies of different components of DSSCs.

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Application of the Consonance Solvent Concept for Accurate Prediction of Buckminster Solubility in 180 Net Solvents using COSMO-RS Approach

Cited by 7 publications

References 64 publications

Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures

Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures

Predicting sulfanilamide solubility in the binary mixtures using a reference solvent approach

A review on the current status of dye‐sensitized solar cells: Toward sustainable energy

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