Chao Keh-Ping, Lu Yu-Ting, Yang Hsiu-Wen
Department of Occupational Safety and Health, China Medical University, 91 Hsueh-Shih Rd., Taichung 40402, Taiwan.
Int J Mol Sci. 2014 Feb 14;15(2):2585-95. doi: 10.3390/ijms15022585.
Polydimethylsiloxane (PDMS) is commonly used as the coated polymer in the solid phase microextraction (SPME) technique. In this study, the partition coefficients of organic compounds between SPME/PDMS and the aqueous solution were compiled from the literature sources. The correlation analysis for partition coefficients was conducted to interpret the effect of their physicochemical properties and descriptors on the partitioning process. The PDMS-water partition coefficients were significantly correlated to the polarizability of organic compounds (r = 0.977, p < 0.05). An empirical model, consisting of the polarizability, the molecular connectivity index, and an indicator variable, was developed to appropriately predict the partition coefficients of 61 organic compounds for the training set. The predictive ability of the empirical model was demonstrated by using it on a test set of 26 chemicals not included in the training set. The empirical model, applying the straightforward calculated molecular descriptors, for estimating the PDMS-water partition coefficient will contribute to the practical applications of the SPME technique.
聚二甲基硅氧烷（PDMS）常用于固相微萃取（SPME）技术中的涂层聚合物。在本研究中，从文献来源汇编了有机化合物在SPME/PDMS与水溶液之间的分配系数。进行了分配系数的相关分析，以解释其物理化学性质和描述符对分配过程的影响。PDMS-水分配系数与有机化合物的极化率显著相关（r = 0.977，p < 0.05）。建立了一个由极化率、分子连接性指数和一个指示变量组成的经验模型，以适当地预测训练集中61种有机化合物的分配系数。通过在训练集中未包含的26种化学品的测试集上使用该经验模型，证明了其预测能力。该应用直接计算的分子描述符来估计PDMS-水分配系数的经验模型将有助于SPME技术的实际应用。
