用定量结构性质关系预测表面活性剂的浊点

用结构、电子、空间和热力学等性质为描述符，建立了宏观性质非离子表面活性剂浊点与微观结构之间的定量结构性质关系. 这些描述符包括辛醇/水分配系数lgP、分子表面积A、相对分子质量Mr、偶极矩μ-y和μ-z.通过49个非离子表面活性剂浊点的实验数值与五个性质之间的关系式，成功地预测了其他非离子表面活性剂的浊点.     

用定量结构性质关系预测表面活性剂的Krafft点

以空间、电子、热力学等方面的微观性质作为描述符,建立了阴离子表面活性剂Krafft点与微观结构参数之间的关系。这些描述符包括:辛醇/水分配系数LogP、分子能量Energy、最高占据轨道能量HOMO、分子体积V和偶极距Dipole-z等。通过阴离子表面活性剂的Krafft点和5个结构性质参数之间的关系式,可以预测和计算阴离子和其它离子型表面活性剂的Krafft点。     

表面活性剂的QSAR/QSPR研究进展*

本文综述了表面活性剂定量结构-活性/性质相关(QSAR/QSPR)研究的最新进展,以及相关结构描述符在表面活性剂QSAR/QSPR研究中的应用.重点介绍了表面活性剂的cmc和表面张力γ与分子结构的定量关系、离子型表面活性剂电荷分布的定量计算及其对胶体结构与性质的影响.对表面活性剂分子结构与活性/性质的定量相关研究的发展趋势进行了展望.     

定量结构-性质相关原理在阴离子表面活性剂临界胶束浓度预测中的应用

利用定量结构-性能相关（QSPR）原理，建立起了8类不同结构，计40个阴离子 表面活性剂临界胶束浓度（cmc）的定量模型。所得到的最佳模型包括：分子总能 量（E_T）、分子生成热（ΔH_f）、分子偶极矩（D）、前线分子轨道能量（E_ (LUMO),E_(HOMO)）及憎水基0级Kier & Hall指数（KHO），计6个描述符，复相关 系数R~2 = 0.9778。     

QSPR方法预测阴离子表面活性剂亲水亲油平衡值

首次使用量子化学描述符, 建立了两种阴离子表面活性剂亲水亲油平衡(HLB)值的定量结构性质关系模型(QSPR). 最佳模型1包括四类不同结构的烷基硫酸盐和烷基磺酸盐46种阴离子表面活性剂, 复相关系数R²＝1.000. 又建立了包含聚氧乙烯、乙酸、丙酸和碳氟等特殊类型不同结构的73种阴离子表面活性剂的最佳模型2, 复相关系数 R²＝0.993.     

Quantitative Structure—Property Relationship on Prediction of Surface Tension of Nonionic Surfactants

When a surfactant is solved into a solvent, it will adsorb onto the surface of the solution and reduce the surface free energy to a marked degree. The surface free energy, which is the minimum amount of work required to create that surface, is usually measured by surface tension. The minimum of surface tension 0g is the most useful key for characterizing the activity of surfactant. It is well known that 0g is determined by the molecular structure of surfactant, i.e., the contributions from …     

钙离子通道阻滞剂自乳化给药系统的形成机理

以一系列难溶性的二氢吡啶类钙离子通道阻滞剂作为模型药物,以自乳化面积和药物在自乳化给药系统(SEDDS)中的溶解度作为自乳化评价指标,建立各组分的分子描述参数与自乳化性质之间的定量函数关系,通过模型讨论分子结构对自乳化形成机理的影响.结果表明,自乳化的发生是各组分含量、分子间作用力、亲脂性和分子大小等多方面因素综合作用的结果.当混合表面活性剂分子较大且药物脂溶性较好时,SEDDS对难溶性药物的增溶能力较强;表面活性剂与助表面活性剂的质量比较大,混合表面活性剂的分子较大时,SEDDS的稀释稳定性较好.     

Prediction on Critical Micelle Concentration of Nonionic Surfactants in Aqueous Solution： Quantitative Structure-Property Relationship Approach

IntroductionCriticalmicelleconcentration (cmc)ofsurfactantsinaqueoussolutionisoneofthemostusefulparametersforcharacterizingthepropertiesofsurfactants.Overaverynarrowconcentrationrangearoundthecmctransitionsoftheexistenceofsurfactantsoccurfrommonomer ,premicel lartomicellar .Andcompanyingthesetransitions ,manyotherimportantpropertiesofsurfactantsolution ,suchassurfacetension ,interfacialtension ,conductivity ,osmoticpressure ,detergency ,emulsification ,foamingandsoon ,alsochangesharplyatthepoi…     

The Surface and Thermodynamic Properties of Ethoxylated Sodium Monoalkyl Sulfosuccinate Surfactants

A series of ethoxylated sodium monooctyl sulfosuccinates [E(n)SMOSS] and ethoxylated sodium monolauryl sulfosuccinates [E(n)SMLSS] have different units of ethylene oxide (n = 9, 14, 23) were synthesized. The surface and thermodynamic properties of these surfactants have been compared with sodium dioctyl sulfosuccinate surfactant (SDOSS) as a commonly used surfactant. The surface tension measurements at 25, 35, 45, and 55°C were used to determine of the critical micelle concentration (CMC) and surface active properties of these surfactants. The effect of the ethylene oxide (EO) unit and the alkyl chain length on the surface properties for the prepared surfactants was studied. The results show that the ethoxylated sodium monoalkyl sulfosuccinates generally have lower values of CMC than that of sodium dioctyl sulfosuccinate. The values of surface active parameters indicate that the ethoxylated sodium monooctyl sulfosuccinates and ethoxylated sodium monolauryl sulfosuccinates surfactants have adsorption properties better than the sodium dioctyl sulfosuccinate surfactant as a resulted presence of ethylene oxide in molecules of the prepared surfactants. The thermodynamic parameters show that the (EO) unites in the chemical structure of ethoxylated sodium monoalkyl sulfosuccinate surfactants improve their micellization and adsorption properties.