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Predicting Partition Coefficients of Polyfluorinated and Organosilicon Compounds using Polyparameter Linear Free Energy Relationships (PP-LFERs)

Endo, Satoshi, Goss, Kai-Uwe·2014·Environmental Science & Technology
DOI 10.1021/es405091h
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Abstract

The environmental behavior, fate, and effects of polyfluorinated compounds (PFCs) and organosilicon compounds (OSCs) have received increasing attention in recent years. In this study, polyparameter linear free energy relationships (PP-LFERs) were evaluated for predicting partition coefficients of neutral PFCs and OSCs, using experimental data for fluorotelomer alcohols (FTOHs) and cyclic volatile methylsiloxanes (cVMS) reported in the literature and measured newly for this work. It was found that the recently proposed PP-LFER model that uses the McGowan characteristic volume (V), the logarithmic hexadecane-air partition coefficient (L), and three polar interaction descriptors can accurately describe partition coefficients of PFCs and OSCs. The prediction errors were 1 log unit) even with optimized parameters. The system parameters for octanol-water, air-water, octanol-air, oil-water, liposome-water, and organic carbon-water partition coefficients as well as the solute descriptors for FTOHs and cVMS were recalibrated in this work, which should provide even more reliable predictions of partition coefficients. The results also confirm the consistency of the published experimental partition coefficients for FTOHs and cVMS.

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Metadata

Authors
Endo, S., & Goss, K.-U.
Venue
Environmental Science & Technology
Publisher
American Chemical Society (ACS)
Published
2014-02-11
Volume
48
Issue
5
Pages
2776-2784
ISSN
  • 0013-936X
  • 1520-5851
DOI
10.1021/es405091h
Cited by
61
References
1
Language
en

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