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

Chemosphere
Zhiqiang FuHaiying Yu

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 ...Continue Reading

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Citations

Mar 7, 2017·Environmental Science. Processes & Impacts·Paul G TratnyekEric J Weber
Sep 8, 2019·Environmental Science and Pollution Research International·Tengyi ZhuHaomiao Cheng
Dec 31, 2021·Environmental Toxicology and Chemistry·Dave T F Kuo, Dominic M Di Toro

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