In this paper, in order to construct a 3D quantitative structure–activity relationship (QSAR) model with the chlorobenzene (CB) molecular structure parameter as an independent variable and the octanol-water partition coefficient (KOW ) as a dependent variable, 9 kinds of CB molecules were used as training sets and 3 kinds of CB molecules were used as test sets. We adopted the QSAR module in the software from the Tripos Corporation (USA). The molecular modification of the pentachlorobenzene molecule with low bioconcentration was carried out by combining a three-dimensional contour map and fractional factorial design. |
