Prediction of Partition Coefficients of Organic Compounds between SPME/PDMS and Aqueous Solution

International Journal of Molecular Sciences

Keh-Ping Chao¹  Yu-Ting Lu² 

[1] Department of Occupational Safety and Health, China Medical University, 91 Hsueh-Shih Rd., Taichung 40402, Taiwan;

关键词: polydimethylsiloxane (PDMS);    solid phase microextraction (SPME);    partition coefficient;    polarizability;    molecular connectivity index;   

DOI  :  10.3390/ijms15022585

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland