Modeling the overall persistence and environmental mobility  of sulfur-containing polychlorinated organic compounds.
OBJECTIVE
Experimental data on partition coefficients and environmental half-lives of sulfur analogs of polychlorinated organic compounds are scarce. Consequently, little is known about their overall persistence and long-range transport potential, which are the most vital measures in the environmental exposure assessment. We performed Multimedia Modeling of environmental fate and transport to complement this paucity of scientific data. The main aim of our study was to investigate whether the sulfur analogs of polychlorinated dibenzo-p-dioxins, -dibenzofurans, and -diphenylethers are as environmentally persistent and/or mobile as their oxygen counterparts and to propose the environmental exposure-related classification of the examined sulfur compounds.


METHODS
Our study included all possible congeners of the sulfur analogs generated in a combinatorial approach. We predicted (1) lacking data on partition coefficients (log K OW, log K OA and log K AW) for oxygen and sulfur analogs using Quantitative Structure-Property Relationship (QSPR) modeling and (2) their half-lives in air, water, and soil using US EPA tool 'The PBT Profiler, v. 1.203 2006'. Subsequently, we introduced these results into multimedia mass balance model 'The OECD POV and LRTP Screening Tool, v. 2.2'.


RESULTS
Our study revealed that log K OW and log K OA are increasing by constant values of 0.60 and 1.07, respectively, and the values of log K AW are decreasing by 0.90, whenever one oxygen atom in the carbon skeleton is replaced by sulfur. The persistence ranking performed by the PBT Profiler showed that PCDDs, PCDFs, PCDEs, and their sulfur analogs belong to one half-life class.


CONCLUSIONS
The Multimedia Modeling by the means of 'The OECD POV and LRTP Screening Tool, v. 2.2' suggested that the long-range transport potential depends on the presence/absence of oxygen/sulfur atoms in particular molecules, their substitution pattern and the parent carbon skeleton. Sulfur analogs are generally less mobile than their oxygen analogs, but have similar overall persistence and much higher bioaccumulation potential. Thus, according to the classification of chemicals proposed by Klasmeier et al. (Environ Sci Technol 40:53-60, 2006), some of them show POP-like POV and LRTP characteristics while the rest shows POP-like P OV characteristics.


CONCLUSIONS
The sulfur analogs of PCDDs, PCDFs, or PCDEs bring environmental mobility comparable with the risk related to the oxygen ones; they belong to the pollutants of 'highest' or 'intermediate' priority.


CONCLUSIONS
Further studies that would verify the necessity to include the studied sulfur molecules in the international lists of high-priority environmental pollutants are recommended.
Mostrag
Aleksandra
A
Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdańsk, Sobieskiego 18/19, 80-952 Gdańsk, Poland. puzi@qsar.eu.org
Puzyn
Tomasz
T
Haranczyk
Maciej
M
D001572:Benzofurans / Q000032:analysis* / Q000737:chemistry; D000072338:Dibenzofurans, Polychlorinated; D004784:Environmental Monitoring; D004785:Environmental Pollutants / Q000032:analysis* / Q000737:chemistry; D005843:Geography; D006207:Half-Life; D055768:Halogenated Diphenyl Ethers / Q000032:analysis* / Q000737:chemistry; D007700:Kinetics; D008956:Models, Chemical; D000072317:Polychlorinated Dibenzodioxins / Q000031:analogs & derivatives* / Q000032:analysis / Q000737:chemistry; D013457:Sulfur Compounds / Q000032:analysis* / Q000737:chemistry
D001572:Benzofurans; D000072338:Dibenzofurans, Polychlorinated; D004785:Environmental Pollutants; D055768:Halogenated Diphenyl Ethers; D000072317:Polychlorinated Dibenzodioxins; D013457:Sulfur Compounds; C021244:polychlorinated diphenyl ethers