Estimation of n-octanol/water partition coefficients (Kow) of all PCB congeners by density functional theory

Journal of Molecular Structure: THEOCHEM

Volumn 755, Issue 1-3, 2005, Pages 137-145

  Zhou, Wen ^a   Zhai, Zhicai ^b   Wang, Zunyao ^a,b   Wang, Liansheng ^a  

^a NANJING UNIVERSITY   (China)

^b JIAXING UNIVERSITY   (China)

Author keywords

Density functional theory (DFT); n Octanol water partition coefficients (Kow); Persistent organic pollutants (POPS); Polychlorinated biphenyls (PCBS); Quantitative structure property relationship (QSPR)

Indexed keywords

EID: 28944439608     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.08.020     Document Type: Article

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