Your browser doesn't support javascript.
loading
Building Chemical Intuition about Physicochemical Properties of C8-Per-/Polyfluoroalkyl Carboxylic Acids through Computational Means.
Antle, Jonathan P; LaRock, Michael A; Falls, Zackary; Ng, Carla; Atilla-Gokcumen, G Ekin; Aga, Diana S; Simpson, Scott M.
Afiliação
  • Antle JP; Department of Chemistry, University at Buffalo, the State University of New York (SUNY), Buffalo, New York 14260, United States.
  • LaRock MA; Department of Chemistry, St. Bonaventure University, St. Bonaventure, New York 14778, United States.
  • Falls Z; Department of Biomedical Informatics, Jacobs School of Medicine and Biomedical Sciences, University at Buffalo, Buffalo, New York 14203, United States.
  • Ng C; Department of Civil & Environmental Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.
  • Atilla-Gokcumen GE; Department of Chemistry, University at Buffalo, the State University of New York (SUNY), Buffalo, New York 14260, United States.
  • Aga DS; Department of Chemistry, University at Buffalo, the State University of New York (SUNY), Buffalo, New York 14260, United States.
  • Simpson SM; Department of Chemistry, St. Bonaventure University, St. Bonaventure, New York 14778, United States.
ACS ES T Eng ; 4(1): 196-208, 2024.
Article em En | MEDLINE | ID: mdl-38860110
ABSTRACT
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.
Palavras-chave
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: ACS ES T Eng Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Estados Unidos
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: ACS ES T Eng Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Estados Unidos