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Int. J. Mol. Sci. 2014, 15(2), 2585-2595; doi:10.3390/ijms15022585

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

Department of Occupational Safety and Health, China Medical University, 91 Hsueh-Shih Rd., Taichung 40402, Taiwan
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Received: 3 January 2014 / Revised: 6 February 2014 / Accepted: 11 February 2014 / Published: 14 February 2014
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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Abstract

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.
Keywords: polydimethylsiloxane (PDMS); solid phase microextraction (SPME); partition coefficient; polarizability; molecular connectivity index polydimethylsiloxane (PDMS); solid phase microextraction (SPME); partition coefficient; polarizability; molecular connectivity index
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Chao, K.-P.; Lu, Y.-T.; Yang, H.-W. Prediction of Partition Coefficients of Organic Compounds between SPME/PDMS and Aqueous Solution. Int. J. Mol. Sci. 2014, 15, 2585-2595.

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