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Building Chemical Intuition About Physicochemical Properties of C8-Per-/Poly-fluoroalkyl Carboxylic Acids Through Computational Means

04 October 2023, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We have predicted acid dissociation constants (pKa), octanol-water partition coefficients (KOW), and DPMC lipid membrane-water partition coefficients (Klipid-w) of 150 different 8-carbon containing poly-/per-fluoroalkyl carboxylic acids (C8-PFCAs) utilizing COMSO-RS theory. Different trends associated with functionalization, degree of fluorination, degree of saturation, degree of chlorination, and branching are discussed based upon the predicted values for the partition coefficients. In general, functionalization closest to the carboxylic head group had the greatest impact on the value of the predicted physicochemical properties.

Keywords

PFAS
Perfluoroalkyl substances
pKa
octanol-water partition coefficient

Supplementary weblinks

Title
Description
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Title
PFAS COSMO-RS Files
Description
This page includes a link to our GitHub containing .cosmo files from our COSMO-RS calculations generated from TURBOMOLE utilizing the BP86 DFT functional and the TZVP basis set. These files can be utilized by COSMOtherm to calculate thermodynamic properties of molecules if there is a .ccf file associated with them.
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Now Published

Building Chemical Intuition about Physicochemical Properties of C8-Per-/Polyfluoroalkyl Carboxylic Acids through Computational Means [opens in a new tab]
Jonathan P. Antle, Michael A. LaRock, Zackary Falls, Carla Ng, G. Ekin Atilla-Gokcumen, Diana S. Aga, Scott M. Simpson journal article
ACS ES&T Engineering
Online publication date: Dec 04, 2023

Version History

Oct 04, 2023 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2023-jnpqg
D O I: 10.26434/chemrxiv-2023-jnpqg [opens in a new tab]

Funding

National Science Foundation
1904825

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) declare that they have sought and gained approval from the relevant ethics committee/IRB for this research and its publication.

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