Prediction of Partition Coefficients of Organic Compounds for SPME/PDMS
1 Department of Occupational Safety and Health, China Medical University, 91 Hsueh-Shih Rd., Taichung 40402, Taiwan
2 Department of Industrial Management, ChienHsin University of Science & Technology, 229 Jianxing Rd., Taoyuan 32097, Taiwan
* Corresponding author: firstname.lastname@example.org
The partition coefficients of 51 organic compounds between SPME/PDMS and gas were compiled from the literature sources in this study. The effect of physicochemical properties and descriptors on the partitioning process of partition coefficients was explicated by the correlation analysis. The PDMS-gas partition coefficients were well correlated to the molecular weight of organic compounds (r = 0.832, p < 0.05). An empirical model, consisting of the molecular weight and the polarizability, was developed to appropriately predict the partition coefficients of organic compounds. The empirical model for estimating the PDMS-gas partition coefficient will contribute to the practical applications of the SPME technique.
© The Authors, published by EDP Sciences, 2016
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