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
Effective monitoring of atmospheric concentrations is vital for assessing the Stockholm Convention's effectiveness on persistent organic pollutants(POPs).This task,particularly challenging in polar regions due to ...Effective monitoring of atmospheric concentrations is vital for assessing the Stockholm Convention's effectiveness on persistent organic pollutants(POPs).This task,particularly challenging in polar regions due to low air concentrations and temperature fluctuations,requires robust sampling techniques.Furthermore,the influence of temperature on the sampling efficiency of polyurethane foam discs remains unclear.Here we employ a flow-through sampling(FTS)column coupled with an active pump to collect air samples at varying temperatures.We delved into breakthrough profiles of key pollutants,such as polycyclic aromatic hydrocarbons(PAHs),polychlorobiphenyls(PCBs),and organochlorine pesticides(OCPs),and examined the temperature-dependent behaviors of the theoretical plate number(N)and breakthrough volume(VB)using frontal chromatography theory.Our findings reveal a significant relationship between temperature dependence coefficients(K_(TN),K_(TV))and compound volatility,with decreasing values as volatility increases.While distinct trends are noted for PAHs,PCBs,and OCPs in KTN,KTV values exhibit similar patterns across all chemicals.Moreover,we establish a binary linear correlation between log(V_(B)/m^(3)),1/(T/K),and N,simplifying breakthrough level estimation by enabling easy conversion between N and VB.Finally,an empirical linear solvation energy relationship incorporating a temperature term is developed,yielding satisfactory results for N at various temperatures.This approach holds the potential to rectify temperature-related effects and loss rates in historical data from long-term monitoring networks,benefiting polar and remote regions.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.
基金supported by the National Natural Science Foundation of China(No.21976171,41905115)the CAS Strategic Priority Research Program(XDA23020301)+1 种基金the Guangxi Key Research and Development Program(GuikeAB21220063)the Ministry of Science and Technology of the People's Republic of China(2016YFE0112200),and Guangxi First-class Disciplines(Agricultural Resources and Environment).
文摘Effective monitoring of atmospheric concentrations is vital for assessing the Stockholm Convention's effectiveness on persistent organic pollutants(POPs).This task,particularly challenging in polar regions due to low air concentrations and temperature fluctuations,requires robust sampling techniques.Furthermore,the influence of temperature on the sampling efficiency of polyurethane foam discs remains unclear.Here we employ a flow-through sampling(FTS)column coupled with an active pump to collect air samples at varying temperatures.We delved into breakthrough profiles of key pollutants,such as polycyclic aromatic hydrocarbons(PAHs),polychlorobiphenyls(PCBs),and organochlorine pesticides(OCPs),and examined the temperature-dependent behaviors of the theoretical plate number(N)and breakthrough volume(VB)using frontal chromatography theory.Our findings reveal a significant relationship between temperature dependence coefficients(K_(TN),K_(TV))and compound volatility,with decreasing values as volatility increases.While distinct trends are noted for PAHs,PCBs,and OCPs in KTN,KTV values exhibit similar patterns across all chemicals.Moreover,we establish a binary linear correlation between log(V_(B)/m^(3)),1/(T/K),and N,simplifying breakthrough level estimation by enabling easy conversion between N and VB.Finally,an empirical linear solvation energy relationship incorporating a temperature term is developed,yielding satisfactory results for N at various temperatures.This approach holds the potential to rectify temperature-related effects and loss rates in historical data from long-term monitoring networks,benefiting polar and remote regions.
