QSRR Study on the Relationship between the Chromatographic Capacity Factor and Lipophilicity and Structure Parameters of Halogenated Thiophenols

• 作者: CEHN Bin-Yuan LI Ding-Long ZHANG Xue-Sheng
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 高效液相色谱 结构参数 容量因子 硫酚 QSRR 卤化 亲脂性 因子和
• 年，卷（期）: 2012,（6）
• 页码范围: 903-909
• 页数: 7页
• 分类号: O657.72|O657.7
• 语种: 英文

摘要

The capacity factors （k＇） of fourteen types ofhalogenated thiophenols in different phases of methanol-water eluent were determined by reversed phased high-performance liquid chromatography （RP-HPLC） and the relationships between the logarithm of capacity factor lgK＇ and methanol ratio ψ were analyzed. A fair linear relationship is found between lgK＇ and ψ, and the correlation coefficients R2 of the constructed linear equations are all greater than 0.990. Relationship between the chromatographic data lgKw＇ when extrapolated to pure water and n-octanol/water partition coefficient lgKow obtained by the group contribution method has shown a good linear correlation with R2= 0.956. The structure parameters of fourteen halogenated thiophenols were calculated by using DFT, and the correlation equation of lgKw＇ and structure parameters was obtained by using SPSS, lgKw＇ = -0.409 ＋ 0.039a and R2 = 0.981, meaning that lgKw＇ is mainly determined by the polarizability α.