title: Hydrophobicity-dependent QSARs to predict the toxicity of perfluorinated carboxylic acids and their mixtures.
abstract: Perfluorinated carboxylic acids (PFCAs) have wide industrial applications because of their unique physicochemical characteristics. However, data on the toxicity of much of this chemical class is lacking, particularly with regard to mixture toxicity. In this study, the toxicity of individual PFCAs and their mixtures to Photobacterium phosphoreum were observed. There was a tendency of increasing toxicity from C3 to C14 PFCA and a tendency of decreasing toxicity from C14 to C18 PFCA because of "the maximum tolerance of the cell membrane". Using the equivalent logK(OW) (octanol-water partition coefficient) and logK(SD) (C(18)-Empore™ disks/water partition coefficient), two linear quantitative structure-activity relationship (QSAR) models were formulated. This indicated both K(SD) and K(OW) can describe the hydrophobicity of a single chemical. However, for the PFCA mixtures, K(MD) is the more reasonable parameter than K(owmix) to describe the hydrophobicity because only the equivalent logK(MD) could be used to predict the mixture toxicity.
authors.affiliation: State Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai 200092, China.
authors.forename: Ting
authors.initials: T
authors.lastname: Wang
authors.forename: Zhifen
authors.initials: Z
authors.lastname: Lin
authors.forename: Daqiang
authors.initials: D
authors.lastname: Yin
authors.forename: Dayong
authors.initials: D
authors.lastname: Tian
authors.forename: Yalei
authors.initials: Y
authors.lastname: Zhang
authors.forename: Deyang
authors.initials: D
authors.lastname: Kong
mesh_terms: D000818:Animals; D002264:Carboxylic Acids / Q000737:chemistry / Q000633:toxicity; D005466:Fluorocarbons / Q000737:chemistry / Q000633:toxicity; D057927:Hydrophobic and Hydrophilic Interactions; D008962:Models, Theoretical; D010776:Photobacterium / Q000187:drug effects*; D021281:Quantitative Structure-Activity Relationship; D014874:Water Pollutants, Chemical / Q000737:chemistry / Q000633:toxicity
chemical_list: D002264:Carboxylic Acids; D005466:Fluorocarbons; D014874:Water Pollutants, Chemical