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Comparison of prediction methods for octanol-air partition coefficients of diverse organic compounds.

Abstract：

:The octanol-air partition coefficient (KOA) is needed for assessing multimedia transport and bioaccumulability of organic chemicals in the environment. As experimental determination of KOA for various chemicals is costly and laborious, development of KOA estimation methods is necessary. We investigated three methods for KOA prediction, conventional quantitative structure-activity relationship (QSAR) models based on molecular structural descriptors, group contribution models based on atom-centered fragments, and a novel model that predicts KOA via solvation free energy from air to octanol phase (ΔGO(0)), with a collection of 939 experimental KOA values for 379 compounds at different temperatures (263.15-323.15 K) as validation or training sets. The developed models were evaluated with the OECD guidelines on QSAR models validation and applicability domain (AD) description. Results showed that although the ΔGO(0) model is theoretically sound and has a broad AD, the prediction accuracy of the model is the poorest. The QSAR models perform better than the group contribution models, and have similar predictability and accuracy with the conventional method that estimates KOA from the octanol-water partition coefficient and Henry's law constant. One QSAR model, which can predict KOA at different temperatures, was recommended for application as to assess the long-range transport potential of chemicals.

journal_name

Chemosphere

journal_title

Chemosphere

authors

Fu Z,Chen J,Li X,Wang Y,Yu H

doi

10.1016/j.chemosphere.2016.01.013

subject

Has Abstract

pub_date

2016-04-01 00:00:00

pages

118-25

eissn

0045-6535

issn

1879-1298

pii

S0045-6535(16)30013-3

journal_volume

148

pub_type

杂志文章

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