Building Chemical Intuition about Physicochemical Properties of C8-Per-/Polyfluoroalkyl Carboxylic Acids through Computational Means

被引：3

作者：

Antle, Jonathan P. ^{[1
]}

Larock, Michael A. ^{[2
]}

Falls, Zackary ^{[3
]}

Ng, Carla ^{[4
]}

Atilla-Gokcumen, G. Ekin ^{[1
]}

Aga, Diana S. ^{[1
]}

Simpson, Scott M. ^{[2
]}

机构：

[1] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA

[2] St Bonaventure Univ, Dept Chem, St Bonaventure, NY 14778 USA

[3] SUNY Buffalo, Jacobs Sch Med & Biomed Sci, Dept Biomed Informat, Buffalo, NY 14203 USA

[4] Univ Pittsburgh, Dept Civil & Environm Engn, Pittsburgh, PA 15261 USA

来源：

ACS ES&T ENGINEERING | 2023年 / 4卷 / 01期

基金：

美国国家科学基金会;

关键词：

per-/polyfluoroalkylsubstances; octanol-waterpartition coefficient; membrane-water partition coefficient; COSMO-RS; acid dissociation constant; WATER PARTITION-COEFFICIENTS; EXPERIMENTAL PK(A) DETERMINATION; PERFLUOROALKYL ACIDS; POLYFLUOROALKYL SUBSTANCES; CONCENTRATION-DEPENDENCE; POTENTIAL IMPACT; COSMO-RS; PFOA; OCTANOL; PREDICTION;

D O I：

10.1021/acsestengg.3c00267

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

We have predicted acid dissociation constants (pK(a)), octanol-water partition coefficients (K-OW), 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.

引用

页码：196 / 208

页数：13

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