Simulation of dapsone solubility data in mono- and mixed-solvents at various temperatures

2021 ◽  
pp. 118223
Author(s):  
Abolghasem Jouyban ◽  
Elaheh Rahimpour ◽  
Zahra Karimzadeh ◽  
Hongkun Zhao
2019 ◽  
Vol 22 ◽  
pp. 466-485 ◽  
Author(s):  
Abolghasem Jouyban

The cosolvency models frequently used in solubility data modeling of drugs in mixed solvents were reviewed and their accuracies for calculating the solubility of solutes were briefly discussed. The models could be used either for correlation of the generated solubility data with temperature, solvent composition etc or for prediction of unmeasured solubility data using interpolation/extrapolation technique. Concerning the correlation results employing a given number of independent variables, the accuracies of the investigated models were comparable, since they could be converted to a single mathematical form, however, the accuracies were decreased when models emplyed more independent variables. The accurate correlative models could be employed for prediction purpose and/or screening the experimental solubility data to detect possible outliers. With regard to prediction results, the best predictions were made using the cosolvency models trained by a minimum number of experimental data points and an ab initio accurate prediction is not possible so far and further mathematical efforts are needed to provide such a tool. To connect this gap between available accurate correlative models with the ab initio predictive model, the generally trained models for calculating the solubility of various drugs in different binary mixtures, various drugs in a given binary solvent and also a given drug in various binary solvents at isothermal condition and/or different temperatures were reported. Available accuracy criteria used in the recent publications were reviewed including mean percentage deviation (MPD). The MPD for correlative models is 1-10% whereas the corresponding range for predictive models is 10-80% depend on the model capability and the number of independent variables employed by the model. This is an update for a review article published in this journal in 2008.


2011 ◽  
Vol 233-235 ◽  
pp. 1332-1335
Author(s):  
Ling Qi Kong ◽  
Yu Gang Li ◽  
Shi Qing Zheng

The solubility data of 2,4-dinitrotoluent (2,4-DNT) in mixed solvents of water and nitric acid with nitric acid mass fraction vary from 0.1 to 0.5 were determined at 283.15-323.15K by the equilibrium method. It indicates that the solubility increases with the increase of temperature and decreases with the decrease of mass fraction of nitric acid. The experimental data were correlated with λ-h equation, Apelblat equation and C.L.Yaws equation, average relative deviations of which between the calculated values and the experimental values of 25 data points in 5 systems were 3.666%, 2.737% and 3.121% respectively. The results show that three equations could well correlate the solubility data of 2,4-DNT in above electrolyte systems and the accuracy of the correlation can satisfy the engineering requirement.


2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Samane Zarei Mahmoudabadi ◽  
Gholamreza Pazuki

AbstractThe present study was conducted to develop a predictive type of PC-SAFT EOS by incorporating the COSMO computations. With the proposed model, the physical adjustable inputs to PC-SAFT EOS were determined from the suggested correlations with dependency to COSMO computation results. Afterwards, we tested the reliability of the proposed predictive PC-SAFT EOS by modeling the solubility data of certain pharmaceutical compounds in pure and mixed solvents and their octanol/water partition coefficients. The obtained RMSE based on logarithmic scale for the predictive PC-SAFT EOS was 1.435 for all of the solubility calculations. The reported values (1.435) had a lower value than RMSE for COSMO-SAC model (4.385), which is the same as that for RMSE for COSMO-RS model (1.412). The standard RMSE for octanol/water partition coefficient of the investigated pharmaceutical compounds was estimated to be 1.515.


TAPPI Journal ◽  
2019 ◽  
Vol 18 (10) ◽  
pp. 595-602
Author(s):  
ALISHA GIGLIO ◽  
VLADIMIROS G. PAPANGELAKIS ◽  
HONGHI TRAN

The formation of hard calcite (CaCO3) scale in green liquor handling systems is a persistent problem in many kraft pulp mills. CaCO3 precipitates when its concentration in the green liquor exceeds its solubility. While the solubility of CaCO3 in water is well known, it is not so in the highly alkaline green liquor environment. A systematic study was conducted to determine the solubility of CaCO3 in green liquor as a function of temperature, total titratable alkali (TTA), causticity, and sulfidity. The results show that the solubility increases with increased temperature, increased TTA, decreased causticity, and decreased sulfidity. The new solubility data was incorporated into OLI (a thermodynamic simulation program for aqueous salt systems) to generate a series of CaCO3 solubility curves for various green liquor conditions. The results help explain how calcite scale forms in green liquor handling systems.


1958 ◽  
Vol 17 (5_6) ◽  
pp. 300-314 ◽  
Author(s):  
Rayburn Whorton ◽  
Edward S. Amis

1988 ◽  
Vol 53 (4) ◽  
pp. 671-685 ◽  
Author(s):  
Oldřich Pytela ◽  
Miroslav Ludwig

A theoretical description of the effect of changed composition of mixed solvents on processes in solutions has been suggested on the basis of the proportionality between the Gibbs energy change of the process and that of the solvent due to the transition from pure components to the mixture. The additional Gibbs energy has been expressed by means of the so-called classical functions by Margules, van Laar-Wohl, and van Laar-Null. The application to 115 various processes (pK, IR, UV-VIS, NMR, log k, and others) has confirmed that the theoretical presumptions are justified, the most suitable being Margules' 4th order model which shows a statistically significant difference from the models of lower orders.


1965 ◽  
Vol 10 (1) ◽  
pp. 29-31 ◽  
Author(s):  
R. E. Busby ◽  
V. S. Griffiths

Sign in / Sign up

Export Citation Format

Share Document