Document Detail

Prediction of environmental partition coefficients and the Henry's law constants for 135 congeners of chlorodibenzothiophene.
MedLine Citation:
PMID:  16214201     Owner:  NLM     Status:  MEDLINE    
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.
Tomasz Puzyn; Paweł Rostkowski; Artur Swieczkowski; Aneta Jedrusiak; Jerzy Falandysz
Publication Detail:
Type:  Journal Article     Date:  2005-10-07
Journal Detail:
Title:  Chemosphere     Volume:  62     ISSN:  0045-6535     ISO Abbreviation:  Chemosphere     Publication Date:  2006 Mar 
Date Detail:
Created Date:  2006-03-13     Completed Date:  2006-06-12     Revised Date:  2008-11-21    
Medline Journal Info:
Nlm Unique ID:  0320657     Medline TA:  Chemosphere     Country:  England    
Other Details:
Languages:  eng     Pagination:  1817-28     Citation Subset:  IM    
Department of Environmental Chemistry and Ecotoxicology, University of Gdańsk, 18 Sobieskiego Street, PL 80-952 Gdańsk, Poland.
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MeSH Terms
Chemistry, Physical
Environmental Pollutants / analysis*
Hydrocarbons, Chlorinated / chemistry*
Models, Chemical*
Physicochemical Phenomena
Predictive Value of Tests
Thiophenes / chemistry*
Reg. No./Substance:
0/Environmental Pollutants; 0/Hydrocarbons, Chlorinated; 0/Thiophenes

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