Lu X, Tao S, Cao J, Dawson R W
Department of Urban and Environmental Sciences, Peking University, Beijing.
Chemosphere. 1999 Sep;39(6):987-99. doi: 10.1016/s0045-6535(99)00020-x.
The relationship between bioconcentration factors and molecular connectivity indices was investigated. A regression model was developed using 80 measured BCFs of nonpolar organic pollutants. The five topological parameters used were 1 chi, 2 chi, 3 chi c, 0 chi v and 2 chi v. Modified jackknife tests were applied to examine the robustness of the model by repeatedly removing a set of or a class of compounds from the database. The model was compared with one using Kow as an independent parameter. The mean absolute errors for the 80 compounds studied were 0.288 and 0.302 log-unit for the two models, respectively.
研究了生物富集因子与分子连接性指数之间的关系。利用80种非极性有机污染物的实测生物富集因子建立了回归模型。所使用的五个拓扑参数分别是1χ、2χ、3χc、0χv和2χv。应用修正的留一法检验，通过反复从数据库中移除一组或一类化合物来检验模型的稳健性。将该模型与使用正辛醇/水分配系数（Kow）作为独立参数的模型进行比较。对于所研究的80种化合物，两个模型的平均绝对误差分别为0.288和0.302对数单位。
