Mathematical relationships between vapor pressure, water solubility, Henry's 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), Henry's law constants (Hc), n-octanol/water partition coefficients (K-ow) 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 = aRI(2) + bRI + c with correlation coefficients (R-2) 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 K-ow 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. (C) 2001 Elsevier Science Ltd. All rights reserved.