Estimation of n-octanol/water partition coefficients (Kow) of all PCB congeners by ab initio and a Cl substitution position method

QSAR and Combinatorial Science

Volumn 25, Issue 4, 2006, Pages 333-341

  Han, Xiang Yun ^a   Wang, Zun Yao ^a,c   Zhai, Zhi Cai ^b   Wang, Lian Sheng ^c  

^a YANCHENG INSTITUTE OF TECHNOLOGY   (China)

^b JIAXING UNIVERSITY   (China)

^c NANJING UNIVERSITY   (China)

Author keywords

Ab initio; Density functional theory (DFT); n octanol water partition coefficients (Kow); Persistent organic pollutants (POPs); Polychlorinated biphenyls (PCBs); Quantitative structure property relationship (QSPR)

Indexed keywords

ALCOHOLS; CHLORINE; COMPUTATION THEORY; DESIGN FOR TESTABILITY; ORGANIC POLLUTANTS; PARAMETER ESTIMATION; POLYCHLORINATED BIPHENYLS;

AB INITIO; DENSITY FUNCTIONAL THEORY; DENSITY-FUNCTIONAL-THEORY; N-OCTANOL; N-OCTANOL/WATER PARTITION COEFFICIENT (KOW); OCTANOL-WATER PARTITION COEFFICIENT; PERSISTENT ORGANIC POLLUTANT; POLYCHLORINATED BIPHENYL; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP;

DENSITY FUNCTIONAL THEORY;

CHLORINE; OCTANOL; POLYCHLORINATED BIPHENYL; WATER;

AB INITIO CALCULATION; ARTICLE; PARTITION COEFFICIENT; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION; SUBSTITUTION REACTION; THERMODYNAMICS;

EID: 33646249150     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200530141     Document Type: Article

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