QSPR modeling of n-octanol/water partition coefficients and water solubility of PCDEs by the method of Cl substitution position

Science of the Total Environment

Volumn 382, Issue 1, 2007, Pages 59-69

  Chen, Shu Da ^a   Zeng, Xiao Lan ^b,c   Wang, Zun Yao ^a   Liu, Hong Xia ^c  

^a JIAXING UNIVERSITY   (China)

^b XINYANG NORMAL UNIVERSITY   (China)

^c GUILIN INSTITUTE OF TECHNOLOGY   (China)

Author keywords

n Octanol water partition coefficient (lgKow); Persistent organic pollutants (POPs); Polychlorinated diphenyl ethers (PCDEs); Positions of Cl substitution (PCS) method; Quantitative structure property relationship (QSPR); Sub cooled liquid water solubilities ( lgSw,l)

Indexed keywords

ETHERS; MATHEMATICAL MODELS; POLYCHLORINATED BIPHENYLS; REGRESSION ANALYSIS; SOLUBILITY; WATER;

MOLECULAR CONNECTIVITY INDICES; N-OCTANOL/WATER PARTITION COEFFICIENT; PERSISTENT ORGANIC POLLUTANTS (POP); POLYCHLORINATED DIPHENYL ETHERS (PCDE); POSITIONS OF CL SUBSTITUTION (PCS) METHOD; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (QSPR); SUB-COOLED LIQUID WATER SOLUBILITIES;

ORGANIC POLLUTANTS;

CHLORIDE; OCTANOL; WATER;

COMPARATIVE STUDY; CORRELATION; MOLECULAR ANALYSIS; ORGANIC POLLUTANT; PARTITION COEFFICIENT;

ARTICLE; CORRELATION COEFFICIENT; MODEL; MULTIPLE REGRESSION; PARTITION COEFFICIENT; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION; SOLUBILITY; VALIDATION PROCESS;

1-OCTANOL; CHLORINE; ENVIRONMENTAL POLLUTANTS; MODELS, CHEMICAL; PHENYL ETHERS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOLUBILITY; WATER;

EID: 34250021311     PISSN: 00489697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.scitotenv.2007.04.014     Document Type: Article

References (19)

1. de Boer J., and Denneman M. Polychlorinated diphenyl ethers: origin, analysis, distribution, and toxicity in the marine environment. Rev Environ Contam Toxicol 1571 (1998) 131-144
2. Domingo J. Polychlorinated diphenyl ethers (PCDEs): environmental levels, toxicity and human exposure. Rev Publ Lit 32 (2006) 121-127
3. Falco' G., Bocio A., Llobet J.M., and Domingo J.L. Health risks of dietary intake of environmental pollutants by elite sportsmen and sportswomen. Food Chem Toxicol 43 (2005) 1713-1721
4. ow) of all PCB congeners by ab initio and a Cl substitution position method. QSAR Comb Sci 25 4 (2006) 333-341
5. Huang J., Yu G., Yang X., and Zhang Z.L. Predicting physico-chemical properties of polychlorinated diphenyl ethers (PCDEs): potential persistent organic pollutants (POPs). J Environ Sci 16 (2004) 204-207
6. Huestis S.Y., and Sergeant D.B. Removal of chlorinated diphenyl ether interferences for analyses of PCDDs and PCDFs in fish. Chemosphere 24 (1992) 537-545
7. Kurz J., and Ballschmiter K. Isomer-specific determination of 79 polychlorinated diphenyl ethers (PCDE) in cod liveroils, chlorophenols and in a fly ash. Fresenius J Anal Chem 351 (1995) 98-109
8. Kurz J., and Ballschmiter K. Analysis of polychlorinated diphenyl ethers (PCDE) in environmental samples. Organohalog Compd 24 (1995) 485-488
9. go) of 106 polychlorinated diphenyl ethers (PCDE). Chemophere 38 (1999) 573-586
10. Koistinen J., Koivusaari J., Nuuja I., and Paasivirta J. PCDEs, PCBs, PCDDs and PCDFs in black guillemots and white-tailed sea eagles from the Baltic Sea. Chemosphere 30 (1995) 1671-1684
11. Koistinen J., Stenman O., Haahti H., Suonperä M., and Paasivirta J. Polychlorinated diphenyl ethers, dibenzo-p-dioxins, dibenzofurans and biphenyls in seals and sediment from the Gulf of Finland. Chemosphere 35 (1997) 1249-1269
12. Liu S.S., Liu H.L., Yin C.S., and Wang L.S. VSMP: a novel variable selection and modeling method based on the prediction. J Chem Inf Comput Sci 43 (2003) 964-968
13. Öberg T.G. Prediction of vapour pressures for halogenated diphenyl ether congeners from molecular descriptors. Environ Sci Pollut R6 (2002) 405-411
14. Stanley J.S., Cramer P.H., Ayling R.E., Thornburg K.R., Remmers J.C., Breen J.J., et al. Determination of the prevalence of polychlorinated diphenyl ethers (PCDEs) in human adipose tissue samples. Chemosphere 20 (1990) 981-985
15. Wang Z.Y., Zhai Z.C., and Wang L.S. Prediction of gas phase thermodynamic properties of polychlorinated dibenzo-furans by DFT. J Mol Struct Theochem 725 1-3 (2005) 55-62
16. Yang P., Chen J.W., Chen S., Yuan X., Schramm K.W., and Kettrup A. QSPR models for physicochemical properties of polychlorinated diphenyl ethers. Sci Total Environ 305 (2003) 65-76
17. Zhai Z.C., Wang Z.Y., Chen X.H., and Wang L.S. DFT calculation on 204 polychlorinated biphenyls: their thermodynamic function and implication of Cl substitute position. J Mol Struct Theochem 714 2-3 (2005) 123-131
18. Zhai Z.C., Wang Z.Y., and Wang L.S. Quantitative structure-property relationship study of GC retention indices for PCDFs by DFT and relative position of chlorine substitution. J Mol Struct Theochem 724 1-3 (2005) 115-124
19. L) of 209 polychlorinated substitution (PCS) methods. Atmos Environ 41 (2007) 3590-3603