Hall L H, Stewart D
Department of Chemistry, Eastern Nazarene College, Quincy, MA 02170, USA.
SAR QSAR Environ Res. 1994;2(3):181-91. doi: 10.1080/10629369408029902.
Bioconcentration data for chlorinated organic compounds is analyzed in a response surface technique using molecular connectivity indices to represent the molecular structure of the compounds. The response surface method is described and applied to this data set. The model uses the zero order chi indices, 0 chi and 0 chi v, as the variables in a general two-dimensional parabolic equation. The statistical results suggest a good model for estimation of BCF values: [Formula: see text] The data set is analyzed further in terms of the sigma and delta chi zero indices: sigma x 0 = 0 chi + 0 chi v and delta x 0 = 0 chi - 0 chi v. These transformed chi indices are orthogonal and represent structure information in a useful manner. The sigma x 0 index encodes molecular size and the delta x 0 index encodes electronic features related to pi and lone pair electrons. The structure information in the data set is analyzed in terms of these significant structure features. The data are presented in the form of a contour plot which facilitates analysis and indicates the maximum BCF for this data set.
利用分子连接性指数来表示氯化有机化合物的分子结构，采用响应面技术对其生物富集数据进行分析。描述了响应面方法并将其应用于该数据集。该模型使用零阶卡指数（0χ和0χv）作为一般二维抛物线方程中的变量。统计结果表明该模型可很好地用于估算生物富集系数（BCF）值：[公式：见原文]。根据σ和δχ零指数对数据集进行进一步分析：σx0 = 0χ + 0χv 且 δx0 = 0χ - 0χv。这些变换后的卡指数是正交的，并以有用的方式表示结构信息。σx0指数编码分子大小，而δx0指数编码与π电子和孤对电子相关的电子特征。根据这些重要的结构特征对数据集中的结构信息进行分析。数据以等高线图的形式呈现，这便于分析并显示该数据集的最大生物富集系数。
