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Title: Building Chemical Intuition about Physicochemical Properties of C8-Per-/Polyfluoroalkyl Carboxylic Acids through Computational Means
We have predicted acid dissociation constants (pKa), octanol–water partition coefficients (KOW), and DMPC lipid membrane–water partition coefficients (Klipid-w) of 150 different eight-carbon-containing poly-/perfluoroalkyl carboxylic acids (C8-PFCAs) utilizing the COnductor-like Screening MOdel for Realistic Solvents (COSMO-RS) theory. Different trends associated with functionalization, degree of fluorination, degree of saturation, degree of chlorination, and branching are discussed on the basis of the predicted values for the partition coefficients. In general, functionalization closest to the carboxylic headgroup had the greatest impact on the value of the predicted physicochemical properties.  more » « less
Award ID(s):
1904825 1905274
Author(s) / Creator(s):
; ; ; ; ; ;
Publisher / Repository:
American Chemical Society
Date Published:
Journal Name:
ACS ES&T Engineering
Page Range / eLocation ID:
196 to 208
Medium: X
Sponsoring Org:
National Science Foundation
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