Response surface analysis of bioconcentration by chlorinated organics using molecular connectivity.
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.
Hall
L H
LH
Department of Chemistry, Eastern Nazarene College, Quincy, MA 02170, USA.
Stewart
D
D
D002733:Chlorophenols / Q000032:analysis* / Q000737:chemistry; D015233:Models, Statistical; D017711:Nonlinear Dynamics; D011078:Polychlorinated Biphenyls / Q000032:analysis* / Q000737:chemistry; D013329:Structure-Activity Relationship
D002733:Chlorophenols; D011078:Polychlorinated Biphenyls