Molecular Hologram Derived Quantitative Structure-Property Relationship to Predict Gas Chromatographic Relative Retention Time of Polychlorinated Biphenyls (PCBs)

Molecular hologram is a newly developed molecular descriptors. Structure-property relationship based on molecular hologram can correlate quantitatively the property and /or activity of chemicals to their molecular structure compositions described by the substructure fragments and predict the property and /or activity of target chemicals. Based on HQSAR module of SYBYL molecular modeling software, the generation of molecular hologram and the subsequent partial least square regression, QSAR model can be developed automatically and quickly. In this paper, a highly predictive QSAR model based on molecular hologram was derived to predict the gas chromatogram relative retention time (GC_RRT) of biphenyl and its 209 chlorinated derivatives.