Solubility of carbon dioxide in poly(vinyl acetate) (PVAc), poly(2,6-dimethyl-1,4-phenylene ether) (PPO), polypropylene (PP), and high-density polyethylene (HDPE), poly(butylene succinate) (PBS), poly(butylene succinate-co-adipate) (PBSA) and polystyrene (PS) are modeled by adaptive neuro-fuzzy inference system (ANFIS) in wide range of pressure and temperature. The results obtained in this work...

Numerical methods to predict the solubility of anthracene in mixed solvents have been proposed. A minimum number of 3 solubility data points in sub-binary solvents has been employed to calculate the solvent-solute interaction terms of a well established colsolvency model, i.e. the combined nearly ideal binary solvent/Redlich-Kister model. The calculated interaction terms were used to predict th...

Several new pyrazole derivatives have demonstrated promising antiproliferative and cytotoxic effects, but their poor solubility raised concerns over possible biopharmaceutical limitations. In order to improve their pharmaceutical potential we performed the biopharmaceutical profiling for nine pyrazole compounds using in vitro and computational methods. The experimental solubility was determined...

A cosolvency model to predict the solubility of drugs at several temperatures was derived from the excess free energy model of Williams and Amidon. The solubility of oxolinic acid, an antibacterial drug, was measured in aqueous (water+ethanol) and non-aqueous (ethanol+ethyl acetate) mixtures at several temperatures (20, 30, 35, 40 degrees C). Oxolinic acid displays a solubility maximum in each ...

MOTIVATION Protein insolubility is a major obstacle for many experimental studies. A sequence-based prediction method able to accurately predict the propensity of a protein to be soluble on overexpression could be used, for instance, to prioritize targets in large-scale proteomics projects and to identify mutations likely to increase the solubility of insoluble proteins. RESULTS Here, we firs...

The compatibilities of polymer blends, Polypropylene(PP) and Polyamide12(PA12), was simulated by molecular dynamics(MD) simulations. Density, cohesive energy density (CED) ,and solubility parameters(δ) of pure substances and PP/PA12 blends were calculated by MD simulations with the COMPASS force field for the prediction of polymer blends compatibility . Results showed that PP/PA12 is not miscri...

The vapor pressures and the aqueous solubilities of 411 compounds with a large structural diversity were investigated using a quantitative structure-property relationship (QSPR) approach. A five-descriptor equation with the squared correlation coefficient (R2) of 0.949 for vapor pressure and a six-descriptor equation with R2 of 0.879 for aqueous solubility were obtained. All descriptors were de...