Building Chemical Intuition about Physicochemical Properties of C8-Per-/Polyfluoroalkyl Carboxylic Acids through Computational Means.
Building Chemical Intuition about Physicochemical Properties of C8-Per-/Polyfluoroalkyl Carboxylic Acids through Computational Means.
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DOI：
10.1021/acsestengg.3c00267
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发表时间：
2023-12
影响因子：
7.1
通讯作者：
Jonathan P. Antle;Michael A. LaRock;Zackary Falls;Carla A. Ng;G. E. Atilla‐Gokcumen;D. Aga;Scott M. Simpson
中科院分区：
文献类型：
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作者：
Jonathan P. Antle;Michael A. LaRock;Zackary Falls;Carla A. Ng;G. E. Atilla‐Gokcumen;D. Aga;Scott M. Simpson
我们利用现实溶剂类导体筛选模型 (COSMO-RS) 理论预测了 150 种不同的含八碳聚/全氟烷基羧酸 (C8-PFCA) 的酸解离常数 (pKa)、辛醇-水分配系数 (K OW) 和 DMPC 脂质膜-水分配系数 (Klipid-w)。根据分配系数的预测值，讨论了与官能化、氟化度、饱和度、氯化度和支化相关的不同趋势。一般来说，最接近羧基头基的官能化对预测的物理化学性质的值影响最大。
We have predicted acid dissociation constants (pK a), octanol-water partition coefficients (K OW), and DMPC lipid membrane-water partition coefficients (K lipid-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.