The Experts below are selected from a list of 46110 Experts worldwide ranked by ideXlab platform
Abolghasem Jouyban - One of the best experts on this subject based on the ideXlab platform.
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Combination of the Double Log–Log Model with Abraham Solvation Parameters to Predict Solubility of Drugs in Ethanol + Water Mixtures
Journal of Solution Chemistry, 2016Co-Authors: Mohammad Barzegar-jalali, Ali Shayanfar, Shadi Yaqoubi, Nastaran Hashemzadeh, Abolghasem JouybanAbstract:Mathematical modeling of physicochemical properties such as solubility is an interesting issue for drug discovery and development. Modeling and prediction of solubility in cosolvent + water mixtures can help in finding appropriate solvent mixtures without experiments. The solubility of drugs in ethanol + water mixtures (up to 50 % of cosolvent) is applied to develop a quantitative structure–property relationships (QSPR) model, by combination of the double log–log model and different descriptors. The prediction capability and the accuracy of the models were checked using statistical parameters and the leave-drug-out cross-validation method. The combined double log–log model with Abraham solvation parameters gives the best results (22.4 % overall mean Percentage Deviation). In addition, the prediction capability of the developed model was compared with previously reported models in the literature. The results confirm that the developed model in this study has an overall mean Percentage Deviation less than the ideal mixing (46.6 %) and log–linear (40.9 %) models. These results show that the combination of the double log–log model with computational Abraham solvation parameters is an acceptable model to predict solubility of drugs in ethanol + water mixtures up to 50 % of cosolvent ethanol.
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Combination of the Double Log–Log Model with Abraham Solvation Parameters to Predict Solubility of Drugs in Ethanol + Water Mixtures
Journal of Solution Chemistry, 2016Co-Authors: Mohammad Barzegar-jalali, Ali Shayanfar, Shadi Yaqoubi, Nastaran Hashemzadeh, Abolghasem JouybanAbstract:Mathematical modeling of physicochemical properties such as solubility is an interesting issue for drug discovery and development. Modeling and prediction of solubility in cosolvent + water mixtures can help in finding appropriate solvent mixtures without experiments. The solubility of drugs in ethanol + water mixtures (up to 50 % of cosolvent) is applied to develop a quantitative structure–property relationships (QSPR) model, by combination of the double log–log model and different descriptors. The prediction capability and the accuracy of the models were checked using statistical parameters and the leave-drug-out cross-validation method. The combined double log–log model with Abraham solvation parameters gives the best results (22.4 % overall mean Percentage Deviation). In addition, the prediction capability of the developed model was compared with previously reported models in the literature. The results confirm that the developed model in this study has an overall mean Percentage Deviation less than the ideal mixing (46.6 %) and log–linear (40.9 %) models. These results show that the combination of the double log–log model with computational Abraham solvation parameters is an acceptable model to predict solubility of drugs in ethanol + water mixtures up to 50 % of cosolvent ethanol.
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Solubility Prediction of Paracetamol in N-Methyl-2-pyrrolidone + Ethanol + Water Mixtures at 25 °C
Journal of Applied Solution Chemistry and Modeling, 2014Co-Authors: Farahnaz Ahmadi, Maryam Khoubnasabjafari, Amir Separham, Ghobad Mohammadi, Mohammad Barzegar-jalali, Komail Sadrjavadi, Abolghasem JouybanAbstract:The solubility of paracetamol in N-Methyl-2-pyrrolidone (NMP) + ethanol and NMP + ethanol + water solvent mixtures at 25 °C was determined using the shake flask method. The generated data extended the solubility database of pharmaceuticals and also was used to assess the solubility prediction capability of the Jouyban-Acree model in NMP + ethanol + water mixtures. The accuracy of the predicted solubilities was evaluated by the mean Percentage Deviation (MPD) between the predicted and experimental solubilities. The MPD of the Jouyban-Acree model for predicting the solubility of paracetamol in NMP + ethanol + water mixtures at 25 °C was 14.6 %.
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Solubility Determination of Tris(hydroxymethyl)aminomethane in Water + Methanol Mixtures at Various Temperatures Using a Laser Monitoring Technique
Journal of Chemical & Engineering Data, 2014Co-Authors: Vahid Jouyban-gharamaleki, William Eugence Acree, Karim Jouyban-gharamaleki, Jafar Soleymani, Abolghasem JouybanAbstract:The solubility of tris(hydroxymethyl)aminomethane (TRIS) in various mass fractions of water + methanol solvent mixtures at (293.2, 298.2, 303.2, 308.2, and 313.2) K was measured using a laser monitoring technique. The generated data were mathematically represented using the Jouyban–Acree model. The back-calculated mole fraction solubilities are in good agreement with the corresponding experimental values as documented by an overall mean Percentage Deviation of 3.2 %.
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Solubility of drugs in ethyl acetate-ethanol mixtures at various temperatures
Journal of Drug Delivery Science and Technology, 2012Co-Authors: V. Jouyban, Maryam Khoubnasabjafari, Fleming Martínez, A. Peña, Abolghasem JouybanAbstract:A generally trained version of the Jouyban-Acree model is presented employing 51 solubility data sets of 19 drugs in ethyl acetate + ethanol mixtures at various temperatures. Using this model, the solubilities of a drug in ethyl acetate and ethanol are required to predict the solubility in ethyl acetate + ethanol mixtures. The overall Percentage Deviation (%D) for the correlated data was 10.9%.
William Eugence Acree - One of the best experts on this subject based on the ideXlab platform.
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Solubility Determination of Tris(hydroxymethyl)aminomethane in Water + Methanol Mixtures at Various Temperatures Using a Laser Monitoring Technique
Journal of Chemical & Engineering Data, 2014Co-Authors: Vahid Jouyban-gharamaleki, William Eugence Acree, Karim Jouyban-gharamaleki, Jafar Soleymani, Abolghasem JouybanAbstract:The solubility of tris(hydroxymethyl)aminomethane (TRIS) in various mass fractions of water + methanol solvent mixtures at (293.2, 298.2, 303.2, 308.2, and 313.2) K was measured using a laser monitoring technique. The generated data were mathematically represented using the Jouyban–Acree model. The back-calculated mole fraction solubilities are in good agreement with the corresponding experimental values as documented by an overall mean Percentage Deviation of 3.2 %.
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prediction of drug solubility in mixed solvents using computed abraham parameters
Journal of Molecular Liquids, 2009Co-Authors: Abolghasem Jouyban, Mohammad Amin Abolghassemi Fakhree, Shahla Soltanpour, Elnaz Tamizi, Somaieh Soltani, William Eugence AcreeAbstract:Abstract Solubilization of drugs/drug candidates is still a challenging area in drug discovery and development investigations which computational methods could play a significant role in solving the problem. An extended version of the Jouyban-Acree model using computational Abraham's solute parameters was proposed to compute the solubility of drugs in aqueous mixtures of the cosolvents. A generally trained version of the combined model was proposed which is able to predict the solubility of drugs in water–cosolvent mixtures at various temperatures using the solubility data in neat cosolvent and water as experimental input values. The overall mean Percentage Deviation was 42.4 ± 59.5% which was significantly less than the overall mean Percentage Deviation of the similar one, i.e. log–linear model, 77.7 ± 80.8%. More general and accurate models were provided for predicting the drug solubility in water–cosolvent mixtures at various temperatures which could be employed in early stages of drug discovery and development processes to find the most appropriate cosolvent and its best composition for solubilizing a desired amount of the drug/drug candidate in a given volume of the solution.
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Solubility of Anthracene in Ternary Heptane + Propanol + 1-Pentanol and Heptane + Butanol + 1-Pentanol Mixtures
Journal of Chemical & Engineering Data, 2008Co-Authors: Amy Proctor, Beth A. Martine, William Eugence AcreeAbstract:Experimental solubilities are reported for anthracene dissolved in ternary heptane + 1-propanol + 1-pentanol, heptane + 2-propanol + 1-pentanol, heptane + 1-butanol + 1-pentanol, and heptane + 2-butanol + 1-pentanol solvent mixtures at 298.15 K and atmospheric pressure. For each of the four ternary solvent systems, 19 compositions were studied. Results of these measurements are used to test the predictive ability of the ternary solvent form of the Jouyban−Acree model (also referred to in the literature as the Combined NIMS/Redlich−Kister model). Computations showed that the model predicted the observed solubility behavior to within an overall average absolute relative Percentage Deviation of about 1.8.
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prediction of drug solubility in ethanol ethyl acetate mixtures at various temperatures using the jouyban acree model
Journal of Drug Delivery Science and Technology, 2007Co-Authors: Abolghasem Jouyban, William Eugence AcreeAbstract:The profile of twenty-six solubility data sets in ethanol-ethyl acetate mixtures at various temperatures were reproduced using a trained version of the Jouyban-Acree model. The mean Percentage Deviation between predicted and observed solubilities was 13.1%. The maximum solubility (logX m,max ) in the mixed solvent system and the corresponding solvent composition (f 1max ) were also predicted by the model. The overall average error of log Xm,max was 0.07 ± 0.04 in logarithmic scale and for f 1,max was 0.07 ± 0.07, which is equal to 7% when solvent composition is expressed as volume Percentage of the cosolvent.
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MODELING THE SOLVATOCHROMIC PARAMETER (E ) OF MIXED SOLVENTS WITH RESPECT TO SOLVENT COMPOSITION AND TEMPERATURE USING THE JOUYBAN-ACREE MODEL
DARU, 2006Co-Authors: Abolghasem Jouyban, Maryam Khoubnasabjafari, William Eugence AcreeAbstract:Applicability of the Jouyban-Acree model for calculation of solvatochromic parameter ( ) of binary solvents at various temperatures has been shown by employing 12 experimental data sets collected from the literature. The accuracy of the model was evaluated by calculating average Percentage Deviation (APD) between calculated and observed values. The obtained overall APD (S.D.) were 1.2 ( 0.9) and 2.2 ( 1.8) %, respectively for correlative and predictive analyses.
T Okada - One of the best experts on this subject based on the ideXlab platform.
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Leftward Deviation of eyes in human face drawing: a new diagnostic measure for left unilateral spatial neglect.
Journal of the neurological sciences, 2010Co-Authors: R Seki, S Ishiai, K Seki, T OkadaAbstract:Patients with left unilateral spatial neglect draw a human face more satisfactorily than other objects. The aim of the present study is to examine the features of face drawings by patients with neglect and to establish their meaning in the diagnosis of neglect. Sixty-four right-handed patients with a right hemisphere stroke underwent the conventional test of the Behavioural Inattention Test (BIT) and showed left unilateral spatial neglect in one or more of the subtests. From the "drawing a man or woman" subtest, 64 samples of face drawing, in which both eyes were placed, were obtained. The Percentage Deviation of the location of the eyes in the face outline was calculated for 46 face drawings without discontinuity of the outline or severe distortion of the construction. The Percentage Deviation of the location of the eyes was compared among the patients with neglect, right-hemisphere damaged patients without neglect, and healthy control subjects. The patients with neglect placed the eyes with greater leftward Deviation in the face outline compared with the other two groups. The Percentage Deviation of the eyes was, however, not associated with neglect severity scored with the BIT conventional test. Forty-three percent of the patients with neglect located the eyes leftward beyond the normal range obtained from the performance of the healthy subjects, while none of the patients without neglect showed such abnormal leftward Deviation. The leftward Deviation of the eyes in the face drawing suggests the presence but not the severity of left unilateral spatial neglect. Copyright 2010 Elsevier B.V. All rights reserved.
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Leftward Deviation of eyes in human face drawing: A new diagnostic measure for left unilateral spatial neglect
Journal of the Neurological Sciences, 2010Co-Authors: R Seki, S Ishiai, K Seki, T OkadaAbstract:Abstract Objectives Patients with left unilateral spatial neglect draw a human face more satisfactorily than other objects. The aim of the present study is to examine the features of face drawings by patients with neglect and to establish their meaning in the diagnosis of neglect. Methods Sixty-four right-handed patients with a right hemisphere stroke underwent the conventional test of the Behavioural Inattention Test (BIT) and showed left unilateral spatial neglect in one or more of the subtests. From the "drawing a man or woman" subtest, 64 samples of face drawing, in which both eyes were placed, were obtained. The Percentage Deviation of the location of the eyes in the face outline was calculated for 46 face drawings without discontinuity of the outline or severe distortion of the construction. The Percentage Deviation of the location of the eyes was compared among the patients with neglect, right-hemisphere damaged patients without neglect, and healthy control subjects. Results The patients with neglect placed the eyes with greater leftward Deviation in the face outline compared with the other two groups. The Percentage Deviation of the eyes was, however, not associated with neglect severity scored with the BIT conventional test. Forty-three percent of the patients with neglect located the eyes leftward beyond the normal range obtained from the performance of the healthy subjects, while none of the patients without neglect showed such abnormal leftward Deviation. Conclusions The leftward Deviation of the eyes in the face drawing suggests the presence but not the severity of left unilateral spatial neglect.
Kenneth R. Hall - One of the best experts on this subject based on the ideXlab platform.
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A new correlation for the prediction of refractive index and liquid densities of 1-alcohols
Fluid Phase Equilibria, 2015Co-Authors: José J. Cano-gómez, Gustavo A. Iglesias-silva, Mariana Ramos-estrada, Vicente Rico-ramirez, Kenneth R. HallAbstract:Abstract This paper presents a new correlation for the refractive index of 1-alcohols. The correlation relies upon a linear behavior with temperature from (293 to 353) K. This correlation uses the carbon number as a variable, and the universal constants result from curve fits of 117 experimental refractive index measurements for 1-alcohols from methanol to 1-decanol. The new equation correlates the refractive index within an average absolute Percentage Deviation of 0.05%. The correlation for the density also uses the temperature, the carbon number and the refractive index as variables. The new density equation correlates the density of 1-alcohols from (159 to 373) K within an average absolute Percentage Deviation of 0.08%. The extrapolative ability of both equations agrees with the data within the experimental error.
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A correlation to predict speed of sound in liquids: 1. n-Alkanes (≥C5) and their mixtures at high pressures
Fluid Phase Equilibria, 2013Co-Authors: Héctor Padilla-victoria, Gustavo A. Iglesias-silva, Mariana Ramos-estrada, Kenneth R. HallAbstract:Abstract This paper presents a correlation to predict the speed of sound of n-alkanes with a carbon number greater than or equal to five and their mixtures. The correlation for the speed of sound follows the form of the Tait equation with variables: temperature, pressure and equivalent carbon number of the mixture. Part of this equation is a correlation for the atmospheric pressure sound speed of n-alkanes. The average absolute Percentage Deviation of the atmospheric equation from the literature experimental speed of sound values is 0.1%. The Tait equation uses 3000 experimental points at high pressures and has an average absolute Percentage Deviation of 0.17% from experimental measurements.
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Experimental Liquid Densities of n-Pentane, n-Octane, and n-Nonane and Their Binary Mixtures from (273.15 to 363.15) K at 0.1 MPa
Journal of Chemical & Engineering Data, 2011Co-Authors: Mariana Ramos-estrada, Gustavo A. Iglesias-silva, Kenneth R. Hall, Florianne Castillo-borjaAbstract:This paper presents experimental liquid densities for n-pentane, n-octane, and n-nonane and their binary mixtures from (273.15 to 363.15) K over the entire composition range (for the mixtures) at atmospheric pressure. The experimental apparatus is a vibrating-tube densimeter. It is possible to compare the results to a generalized correlation for liquid densities of n-alkanes and to molecular dynamics simulations. The average absolute Percentage Deviation is (0.06 and 0.8) % using the equation and the simulation results.
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Experimental measurements and prediction of liquid densities for n-alkane mixtures
The Journal of Chemical Thermodynamics, 2006Co-Authors: Mariana Ramos-estrada, Gustavo A. Iglesias-silva, Kenneth R. HallAbstract:We present experimental liquid densities for n-pentane, n-hexane and n-heptane and their binary mixtures from (273.15 to 363.15) K over the entire composition range (for the mixtures) at atmospheric pressure. A vibrating tube densimeter produces the experimental densities. Also, we present a generalized correlation to predict the liquid densities of n-alkanes and their mixtures. We have combined the principle of congruence with the Tait equation to obtain an equation that uses as variables: temperature, pressure and the equivalent carbon number of the mixture. Also, we present a generalized correlation for the atmospheric liquid densities of n-alkanes. The average absolute Percentage Deviation of this equation from the literature experimental density values is 0.26%. The Tait equation has an average Percentage Deviation of 0.15% from experimental density measurements.
Mariana Ramos-estrada - One of the best experts on this subject based on the ideXlab platform.
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Correlations for the prediction of the density and viscosity of 1-alcohols at high pressures
Fluid Phase Equilibria, 2015Co-Authors: José J. Cano-gómez, Gustavo A. Iglesias-silva, Mariana Ramos-estradaAbstract:Abstract We present a correlation for the 1-alcohols density at high pressure based upon the Tait equation. The new equation includes a generalized correlation for the calculation of the density of 1-alcohols at atmospheric pressure and correlates the density of methanol to 1-decanol from (173.15 to 373.15) K at pressures up to 279 MPa within an average absolute Percentage Deviation of 0.11% from the experimental density values. Also, we use this equation to obtain a model to correlate the liquid viscosities of 1-alcohols. The new model correlates the viscosity at atmospheric pressure within an average absolute Percentage Deviation of 2.14% from the experimental values. At high pressures (up to 423 MPa), the new model correlates the viscosity of 1-alcohols (methanol through 1-hexadecanol) at temperatures from (293 to 423) K within an average absolute Percentage Deviation of 3.38%.
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A new correlation for the prediction of refractive index and liquid densities of 1-alcohols
Fluid Phase Equilibria, 2015Co-Authors: José J. Cano-gómez, Gustavo A. Iglesias-silva, Mariana Ramos-estrada, Vicente Rico-ramirez, Kenneth R. HallAbstract:Abstract This paper presents a new correlation for the refractive index of 1-alcohols. The correlation relies upon a linear behavior with temperature from (293 to 353) K. This correlation uses the carbon number as a variable, and the universal constants result from curve fits of 117 experimental refractive index measurements for 1-alcohols from methanol to 1-decanol. The new equation correlates the refractive index within an average absolute Percentage Deviation of 0.05%. The correlation for the density also uses the temperature, the carbon number and the refractive index as variables. The new density equation correlates the density of 1-alcohols from (159 to 373) K within an average absolute Percentage Deviation of 0.08%. The extrapolative ability of both equations agrees with the data within the experimental error.
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A correlation to predict speed of sound in liquids: 1. n-Alkanes (≥C5) and their mixtures at high pressures
Fluid Phase Equilibria, 2013Co-Authors: Héctor Padilla-victoria, Gustavo A. Iglesias-silva, Mariana Ramos-estrada, Kenneth R. HallAbstract:Abstract This paper presents a correlation to predict the speed of sound of n-alkanes with a carbon number greater than or equal to five and their mixtures. The correlation for the speed of sound follows the form of the Tait equation with variables: temperature, pressure and equivalent carbon number of the mixture. Part of this equation is a correlation for the atmospheric pressure sound speed of n-alkanes. The average absolute Percentage Deviation of the atmospheric equation from the literature experimental speed of sound values is 0.1%. The Tait equation uses 3000 experimental points at high pressures and has an average absolute Percentage Deviation of 0.17% from experimental measurements.
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Experimental Liquid Densities of n-Pentane, n-Octane, and n-Nonane and Their Binary Mixtures from (273.15 to 363.15) K at 0.1 MPa
Journal of Chemical & Engineering Data, 2011Co-Authors: Mariana Ramos-estrada, Gustavo A. Iglesias-silva, Kenneth R. Hall, Florianne Castillo-borjaAbstract:This paper presents experimental liquid densities for n-pentane, n-octane, and n-nonane and their binary mixtures from (273.15 to 363.15) K over the entire composition range (for the mixtures) at atmospheric pressure. The experimental apparatus is a vibrating-tube densimeter. It is possible to compare the results to a generalized correlation for liquid densities of n-alkanes and to molecular dynamics simulations. The average absolute Percentage Deviation is (0.06 and 0.8) % using the equation and the simulation results.
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Experimental measurements and prediction of liquid densities for n-alkane mixtures
The Journal of Chemical Thermodynamics, 2006Co-Authors: Mariana Ramos-estrada, Gustavo A. Iglesias-silva, Kenneth R. HallAbstract:We present experimental liquid densities for n-pentane, n-hexane and n-heptane and their binary mixtures from (273.15 to 363.15) K over the entire composition range (for the mixtures) at atmospheric pressure. A vibrating tube densimeter produces the experimental densities. Also, we present a generalized correlation to predict the liquid densities of n-alkanes and their mixtures. We have combined the principle of congruence with the Tait equation to obtain an equation that uses as variables: temperature, pressure and the equivalent carbon number of the mixture. Also, we present a generalized correlation for the atmospheric liquid densities of n-alkanes. The average absolute Percentage Deviation of this equation from the literature experimental density values is 0.26%. The Tait equation has an average Percentage Deviation of 0.15% from experimental density measurements.
