溶剂化参数模型使用六个化合物描述符来模拟正式定义为过量摩尔折射的双相系统中的平衡特性,E,双极性/极化率,S,总的氢键酸度,A,总氢键碱性,B,McGowan的特征量,V,和25°C时十六烷上的气液分配常数,L.可以从结构分配V描述符,并且可以从其折射率和特征体积计算在20°C下为液体的化合物的E描述符。在20°C下固体化合物的E描述符和S,A,B,和L描述符是从传统上通过色谱获得的实验特性中分配的,液-液分区,和溶解度测量。在这里,我使用Solver方法报告了一种有效的实验设计,用于准确分配中性化合物的描述符,同时最大程度地减少了实验室资源。这种多技术方法需要通过气相色谱法在四个色谱柱上对每个化合物在60°C温度范围内进行3个保留因子测量,3保留因子测量在30%(v/v)乙腈组成范围内每个化合物在两个柱上通过反相液相色谱法,在完全有机和水性双相系统中通过液-液分配进行了八个分配常数测量,总共进行了26次实验测量。通过与作为真实描述符值的最佳估计的韦恩州立大学(WSU)描述符数据库中的值进行比较来验证描述符分配的准确性。E,S,A,B和L描述符通过求解器方法使用上述方法同时分配,没有显著偏差,平均绝对偏差(AAD)分别为0.054、0.018、0.015、0.013和0.040,与WSU数据库值相比,对应于7.2、1.9、3.6、5.1和0.84%的相对绝对平均偏差百分比(RAAD),分别,对于32种不同的化合物。这种简化的方法代表了对用作开发多技术方法的起点的早期单技术方法的重大改进。对于具有可变氢键碱度的化合物,在保持相同数量的实验测量的同时,对多技术方法进行了修改。对于在20°C下为液体的化合物,获得B/B°的可接受的描述符分配,其中E描述符可通过计算获得。对于在20°C下的固体化合物,E和B/B°描述符限于定性应用,其中近似值可能是可接受的。
The solvation parameter model uses six compound descriptors to model equilibrium properties in biphasic systems formally defined as excess molar refraction, E, dipolarity/polarizability, S, overall hydrogen-bond acidity, A, overall hydrogen-bond basicity, B, McGowan\'s characteristic volume, V, and the gas-liquid partition constant on hexadecane at 25 °C, L. The V descriptor can be assigned from structure and the E descriptor for compounds liquid at 20 °C can be calculated from its refractive index and characteristic volume. The E descriptor for compounds solid at 20 °C and the S, A, B, and L descriptors are assigned from experimental properties traditionally obtained by chromatographic, liquid-liquid partition, and solubility measurements. Here I report an efficient experimental design using the Solver method for the accurate assignment of descriptors for neutral compounds that simultaneously minimizes laboratory resources. This multi-technique approach requires 3 retention factor measurements in a 60 °C temperature range per compound on four columns by gas chromatography, 3 retention factor measurements in a 30 % (v/v) acetonitrile composition range per compound on two columns by reversed-phase liquid chromatography, and eight partition constant measurements by liquid-liquid partition in totally organic and aqueous biphasic systems for a total of 26 experimental measurements. The accuracy of the descriptor assignments was validated by comparison with the values in the Wayne State University (WSU) descriptor database taken as the best estimate of the true descriptor values. The E, S, A, B and L descriptors were assigned simultaneously by the Solver method using the above approach without significant bias and with an average absolute deviation (AAD) of 0.054, 0.018, 0.015, 0.013, and 0.040, respectively, compared with the WSU database values, corresponding to a relative absolute average deviation in percent (RAAD) of 7.2, 1.9, 3.6, 5.1, and 0.84 %, respectively, for 32 varied compounds. This streamlined approach represents a significant improvement on earlier single-technique approaches used as the starting point for the development of the multi-technique approach. For compounds of variable hydrogen-bond basicity modifications to the multi-technique approach were implemented while maintaining the same number of experimental measurements. Acceptable descriptor assignments for B/B° were obtained for compounds liquid at 20 °C for which the E descriptor was available by calculation. For solid compounds at 20 °C the E and B/B° descriptors are restricted to qualitative application where approximate values may be acceptable.