QSRR Study on the Relationship between the Chromatographic Capacity Factor and Lipophilicity and Structure Parameters of Halogenated Thiophenols |
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| Authors: | ZHANG Xue-Sheng CEHN Bin-Yuan LI Ding-Long |
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| Institution: | 1. State Key Laboratory of Pollution Control and Resources Reuse,School of Environment, Nanjing University, Nanjing 210046, China／School of Environmental and Safety Engineering, Changzhou University, Changzhou 213164, China
2. School of Environmental and Safety Engineering, Changzhou University, Changzhou 213164, China |
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| Abstract: | The capacity factors (k’) of fourteen types of halogenated 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 + 0.039α and R2 = 0.981, meaning that lgKw’ is mainly determined by the polarizability α. |
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| Keywords: | halogenated thiophenol capacity factor n-octanol/water partition coefficient quantitative structure-chromatographic retention relationship |
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