Prediction of environmental partition coefficients and the Henry's law constants for 135 congeners of chlorodibenzothiophene

Polychlorinated dibenzothiophenes (PCDTs) could be classified as persistent organic pollutants (POPs) in the environment and are particularly interesting due to their structural resemblance to highly toxic dioxins. We show here some basic environmental properties such as n-octanol water (K_OW), n-octanol/air (K_OA) and air/water (K_AW) partition coefficients as well as Henry’s law constants (K_H) for all 135 congeners of chlorodibenzothiophene. Predictions were made by regression of principal components (PCR) and with aid of a set of standard chemicals, for which physical–chemical properties are well featured. Computed K_OW, K_OA, K_AW and K_H values for mono-CDTs ranged, respectively, between 4.66 and 4.71, 7.48 and 7.55, ?2.84 and ?2.82, 3.56 and 3.74; for di-CDTs between 5.02 and 5.28, 8.03 and 8.29, ?3.01 and ?2.95, 2.42 and 2.75; for tri-CDTs between 5.53 and 5.70, 8.65 and 8.87, ?3.2 and ?3.11, 1.58 and 1.92; for tetra-CDTs between 5.95 and 6.13, 9.27 and 9.50, ?3.39 and ?3.27, 1.02 and 1.33; for penta-CDTs between 6.38 and 6.51, 9.88 and 10.05, ?3.54 and ?3.45, 0.72 and 0.88; for hexa-CDTs between 6.83 and 6.97, 10.54 and 10.66, ?3.72 and ?3.64, 0.47 and 0.56; for hepta-CDTs between 7.28 and 7.35, 11.12 and 11.20, ?3.81 and ?3.87, 0.33 and 0.38; for octa-CDT 7.74, 11.78, ?4.04 and 0.23. An estimated value of the three types of partition coefficient and Henry’s law constants suggest that polychlorinated dibenzothiophenes are lipophilic and semi-volatile persistent organic pollutants. Their mobility in the environment seems to be very similar to that of some well-known POPs such as polychlorinated dibenzofurans, -dibenzo-p-dioxins, and -biphenyls or organochlorine pesticides.