Comparison of subcooled liquid vapor pressures of polychlorinated dibenzo-p-dioxins and dibenzofurans predicted by QSPR and GC-RI methods

Abstract

Subcooled liquid vapor pressures (P _L) are of great importance for assessing the persistent behavior of organic pollutants. As P _L cannot be determined by direct experiments, it is of interest to develop and evaluate various predictive methods. In the current study, gas chromatography retention index (GC-RI) and quantitative structure-property relationship (QSPR) methods were used to develop predictive models for P _L of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs). The model development was based on P _L values converted from consistent experimental solid vapor pressures (P _S). The P _L values predicted by the two methods are highly consistent with each other, and in-between sets of values predicted by others. Since the QSPR method can be regarded as independent of experiments, and can be used to interpret intermolecular interactions that govern the magnitude of P _L, it may be superior to the GC-RI method.

Keywords:

• Subcooled liquid vapor pressures
• PCDD/Fs
• GC-RI
• QSPR
• PLS

Acknowledgements

The study was supported by the National Basic Research Program of China, No. 2003CB415006, and the Special Fund for Doctoral Programs in Higher Education Institutions of MOE (20040141013), China.