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Applications of Polyparameter Linear Free Energy Relationships in Environmental Chemistry

Endo, Satoshi, Goss, Kai-Uwe·2014·Environmental Science & Technology
DOI 10.1021/es503369t
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Abstract

Partitioning behavior of organic chemicals has tremendous influences on their environmental distribution, reaction rates, bioaccumulation, and toxic effects. Polyparameter linear free energy relationships (PP-LFERs) have been proven to be useful to characterize the equilibrium partitioning of organic chemicals in various environmental and technical partitioning systems and predict the respective partition coefficients. Over the past decade, PP-LFER solute descriptors for numerous environmentally relevant organic chemicals and system parameters for environmentally important partitioning systems have been determined, extending substantially the applicability of the PP-LFER approaches. However, the information needed for the use of PP-LFERs including descriptors and parameters is scattered over a large number of publications. In this work, we review the state of the art of the PP-LFER approaches in environmental chemical applications. The solute descriptors and system parameters reported in the literature and the availability of their database are summarized, and their calibration and prediction methods are overviewed. We also describe tips and pitfalls associated with the use of the PP-LFER approaches and identify research needs to improve further the usefulness of PP-LFERs for environmental chemistry.

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  • Key to the accurate determination of the polar interaction descriptors is the availability of K data for partition systems with water as a partition phase because water is a strong H-bond donor and acceptor phase and thus the corresponding K values are sensitive to the H-bonding properties of the solute.

    “Key to the accurate determination of the polar interaction descriptors is the availability of K data for partition systems with water as a partition phase because water is a strong H-bond donor and acceptor phase and thus the corresponding K values are sensitive to the H-bonding properties of the solute.27”

    From Intermolecular Interactions, Solute Descriptors, and Partition Properties of Neutral Per- and Polyfluoroalkyl Substances (PFAS) (2023) · cites this paper as [27]

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Metadata

Authors
Endo, S., & Goss, K.-U.
Venue
Environmental Science & Technology
Publisher
American Chemical Society (ACS)
Published
2014-10-17
Volume
48
Issue
21
Pages
12477-12491
ISSN
  • 0013-936X
  • 1520-5851
DOI
10.1021/es503369t
Cited by
302
References
1
Language
en

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