Rayne Sierra, Forest Kaya, Friesen Ken J
Department of Chemistry, University of Winnipeg, Winnipeg, Manitoba, Canada.
J Environ Sci Health A Tox Hazard Subst Environ Eng. 2009 May;44(6):598-604. doi: 10.1080/10934520902784641.
Bioconcentration factors (BCFs) were estimated for all congeners in each of the C(4) through C(8) homologue groups for perfluorinated alkylsulfonic acids (PFSAs) and alkylcarboxylic acids (PFCAs). Predictive equations were developed between molecular areas and volumes using optimized gas-phase geometries from the AM1 and PM3 semiempirical computational basis sets and previously determined BCFs for representative straight-chain members of each contaminant class. Molecular area approaches for estimating PFSA and PFCA BCFs resulted in more variability both between and within homologue groups than the use of molecular volumes as proxies for hydrophobicity of the perfluoroalkyl chain. An increasing degree of perfluoroalkyl chain branching within each homologue group reduces the estimated BCF, suggesting that the more linear PFSA and PFCA congeners will display the highest BCFs in aquatic organisms.
估算了全氟烷基磺酸（PFSA）和烷基羧酸（PFCA）中碳数从4到8的各个同系物组中所有同族体的生物富集因子（BCF）。利用来自AM1和PM3半经验计算基组的优化气相几何结构以及之前确定的各污染物类代表性直链成员的BCF，建立了分子面积与体积之间的预测方程。与使用分子体积作为全氟烷基链疏水性的替代指标相比，采用分子面积方法估算PFSA和PFCA的BCF在同系物组之间和组内都产生了更大的变异性。每个同系物组内全氟烷基链支化程度的增加会降低估算的BCF，这表明线性程度更高的PFSA和PFCA同族体在水生生物中会表现出最高的BCF。
