The study deals with modeling the vapor pressures of(solvent + salt) systems depending on the linear solvation energy relation(LSER) principles. The LSER-based vapor pressure model clarifies the simultaneous impact of...The study deals with modeling the vapor pressures of(solvent + salt) systems depending on the linear solvation energy relation(LSER) principles. The LSER-based vapor pressure model clarifies the simultaneous impact of the vapor pressure of a pure solvent estimated by the Xiang-Tan equation, the solubility and solvatochromic parameters of the solvent and the physical properties of the ionic salt. It has been performed independently two structural forms of the generalized solvation model, i.e. the unified solvation model with the integrated properties(USMIP) containing nine physical descriptors and the reduced property-basis solvation model. The vapor pressure data of fourteen(solvent + salt) systems have been processed to analyze statistically the reliability of existing models in terms of a log-ratio objective function. The proposed vapor pressure approaches reproduce the observed performance relatively accurately, yielding the overall design factors of 1.0643 and1.0702 for the integrated property-basis and reduced property-basis solvation models.展开更多
本文应用线性溶剂化能相关(linear solvation energy relationship)法研究了32种苯砜基化合物的溶解度及分配系数与溶剂化显色参数之间的相关性.结果表明,溶解度和分配系数与溶剂化显色参数(solvatochromic parameters)呈良好的线性关系...本文应用线性溶剂化能相关(linear solvation energy relationship)法研究了32种苯砜基化合物的溶解度及分配系数与溶剂化显色参数之间的相关性.结果表明,溶解度和分配系数与溶剂化显色参数(solvatochromic parameters)呈良好的线性关系,测定值与估算值吻合得很好.展开更多
Octanol/water partition coefficients,adsorption coefficients for soils and sediments and acute toxicities to Daphnia magna of 28 alkyl (1-phenylsulfonyl) cycloalkane-carboxylates were measured. These properties were c...Octanol/water partition coefficients,adsorption coefficients for soils and sediments and acute toxicities to Daphnia magna of 28 alkyl (1-phenylsulfonyl) cycloalkane-carboxylates were measured. These properties were correlated by linear solvation energy relationship (LSER) and chromatographic retention data determined by reverse-phase high performance liquid chromatography (RP-HPLC). The accuracy and range of applicability of these two quantitative structure-activity relationship (QSAR) methods were compared in this paper.展开更多
基金the Research Fund of Istanbul University for the technical support of this study.Project number 33167
文摘The study deals with modeling the vapor pressures of(solvent + salt) systems depending on the linear solvation energy relation(LSER) principles. The LSER-based vapor pressure model clarifies the simultaneous impact of the vapor pressure of a pure solvent estimated by the Xiang-Tan equation, the solubility and solvatochromic parameters of the solvent and the physical properties of the ionic salt. It has been performed independently two structural forms of the generalized solvation model, i.e. the unified solvation model with the integrated properties(USMIP) containing nine physical descriptors and the reduced property-basis solvation model. The vapor pressure data of fourteen(solvent + salt) systems have been processed to analyze statistically the reliability of existing models in terms of a log-ratio objective function. The proposed vapor pressure approaches reproduce the observed performance relatively accurately, yielding the overall design factors of 1.0643 and1.0702 for the integrated property-basis and reduced property-basis solvation models.
文摘本文应用线性溶剂化能相关(linear solvation energy relationship)法研究了32种苯砜基化合物的溶解度及分配系数与溶剂化显色参数之间的相关性.结果表明,溶解度和分配系数与溶剂化显色参数(solvatochromic parameters)呈良好的线性关系,测定值与估算值吻合得很好.
文摘Octanol/water partition coefficients,adsorption coefficients for soils and sediments and acute toxicities to Daphnia magna of 28 alkyl (1-phenylsulfonyl) cycloalkane-carboxylates were measured. These properties were correlated by linear solvation energy relationship (LSER) and chromatographic retention data determined by reverse-phase high performance liquid chromatography (RP-HPLC). The accuracy and range of applicability of these two quantitative structure-activity relationship (QSAR) methods were compared in this paper.
