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Cited by 276

The DOI matches its Crossref record; 75 of the 75 references it cites were found in a registry or an index.

Polyparameter Linear Free Energy Relationships for Estimating the Equilibrium Partition of Organic Compounds between Water and the Natural Organic Matter in Soils and Sediments

Nguyen, Thanh H., Goss, Kai-Uwe, Ball, William P.·2005·Environmental Science & Technology
DOI 10.1021/es048839s
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Abstract

Values of the organic-carbon-based partition coefficient (Koc) have often been estimated using one-parameter linear free energy relationships (op-LFERs), which include both correlations between log Koc and log Kow, where Kow is the octanol-water partition coefficient, and op-LFERs that are based on first-order molecular connectivity indices. For chemicals with tendencies toward strong hydrogen-bonding or other specific interactions with the organic phase, however,these methods are notsufficientlyaccurate. Polyparameter LFERs (pp-LFERs) address these shortcomings by explicitly considering contributions toward free energy change from multiple kinds of molecular interactions with both water and bulk organic phases. This paper reviews pp-LFER theory and presents the development of a new pp-LFER for organic chemical partitioning with soil/sediment organic matter (SOM) using a data set of 356 carefully selected experimental values of log Koc for 75 chemicals, including apolar, monopolar, and bipolar compounds. The paradigm of representing SOM by a single pp-LFER is qualitatively supported by our results, and the set of coefficients for the regression log Koc= (1.10+/-0.10)E - (0.72+/-0.14)S + (0.15+/-0.15)A - (1.98+/-0.14)B + (2.28+/-0.14)V + (0.14+/-0.10) represents a proposed set of water-SOM-specific properties for estimating log Koc. The developed correlation outperformed other currently recommended approaches with the given Koc data set and also compared favorably against the use of new multiple class-specific op-LFER regressions. Overall, the pp-LFER approach is recommended over other current methods for the purpose of Koc estimation and especially for polar chemicals.

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Metadata

Authors
Nguyen, T. H., Goss, K.-U., & Ball, W. P.
Venue
Environmental Science & Technology
Publisher
American Chemical Society (ACS)
Published
2005-01-06
Volume
39
Issue
4
Pages
913-924
ISSN
  • 0013-936X (ISSN-L)
  • 1520-5851
DOI
10.1021/es048839s
OpenAlex
W2028387125
Cited by
276
References
75
FWCI
18.76
Type
journal article
Language
en
Open access
closed

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