Prediction of Partition Coefficients of Organic Compounds for SPME/PDMS

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-ga...

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Bibliographic Details
Main Authors: Liao, Hsuan-Yu, Huang, Miao-Ling, Lu, Yu-Ting, Chao, Keh-Ping
Format: Conference Proceeding
Language:English
Subjects:
Coefficients
Correlation analysis
Crystallization
Empirical analysis
Mathematical models
Molecular chains
Molecular weight
Organic compounds
Partitions
Polydimethylsiloxane
Silicone resins
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Summary: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.
ISSN:2261-236X
2274-7214
2261-236X
DOI:10.1051/matecconf/20166707023