Mathematical relationships between vapor pressure, water solubility, Henryʹs law constant, n-octanol/water partition coefficent and gas chromatographic retention index of polychlorinated-dibenzo-dioxins

Mathematical relationships between vapor pressures (P), water solubilities (S), Henryʹs law constants (Hc), n-octanol/water partition coefficients (Kow) and gas chromatograph retention indices (GC-RIs) of polychlorinated-dibenzo-dioxins (PCDDs) were established. A model equation was established between GC-RIs (=RI) and other physico-chemical parameters (K) of PCDDs in the form of log K=aRI2+bRI+c with correlation coefficients (R2) greater than 0.97, except Hc. These equations were derived from 56 experimental data of PCDDs reported previously. The values of P, S, Hc and Kow of PCDDs predicted by these equations based on their GC-RIs in the present study deviated from those calculated by the SOFA method in a previous study by only 0.19, 0.13, 0.18 and 0.096 log units, respectively.