Multivariate relationships between molecular descriptors and isomer distribution patterns of PCBs formed during household waste incineration

Abstract

The congener-specific concentrations of mono- to deca-chlorinated biphenyls (PC1-10B) in post-combustion zone flue gases from a laboratory-scale fluidized bed reactor were evaluated and correlated with a set of physicochemical properties and chlorine substitution descriptors. The objective was to identify parameters that affect post-combustion zone polychlorinated biphenyl (PCB) formation and interpreting observed correlations by using principal component analysis (PCA), and bidirectional orthogonal projections to latent structures (O2PLS). Both physicochemical variables and chlorine substitution descriptors were shown to have significant effects on the PCB congener distribution; however, the physicochemical descriptors were more influential in all-homologue models, whereas the chlorine substitution descriptors had a greater impact in single-homologue models, which suggests that PCB formation in general may be under thermodynamic control, whereas the distribution of isomers within homologues is more sensitive to chlorine substitution parameters. The EHOMO and ELUMO variables notably influenced both the PCA and the O2PLS models, which indicate that reactivity and polarization in the molecular structures of the PCBs is of importance.