Estimation of K OA values of 209 polychlorinated trans-azobenzenes by PM6 and DFT methods

Journal of Environmental Science and Health - Part B Pesticides, Food Contaminants, and Agricultural Wastes

Volumn 47, Issue 6, 2012, Pages 562-570

  Wilczyńska Piliszek, Agata J ^a   Piliszek, Sławomir ^a   Falandysz, Jerzy ^a  

^a UNIVERSITY OF GDA SK   (Poland)

Author keywords

Environmental chemistry; Environmental fate; Herbicides; Octanol air partition coefficients (K OA); PCt Abs; Physical chemical partitioning coefficients; Polychlorinated azobenzenes; POPs

Indexed keywords

ENVIRONMENTAL CHEMISTRY; ENVIRONMENTAL FATE; PARTITION COEFFICIENT; PARTITIONING COEFFICIENTS; PCT-ABS; POPS;

CHEMICAL PROPERTIES; DENSITY FUNCTIONAL THEORY; HERBICIDES; MOLECULAR ORBITALS; NEURAL NETWORKS;

COMPUTATIONAL METHODS;

AZO COMPOUND; AZOBENZENE; HERBICIDE; OCTANOL;

ARTIFICIAL NEURAL NETWORK; BENZENE; ENVIRONMENTAL FATE; GAUSSIAN METHOD; MOBILITY; PARAMETERIZATION; PHYSICOCHEMICAL PROPERTY; QUANTUM MECHANICS; SOFTWARE;

AIR; ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER ANALYSIS; COMPUTER PROGRAM;

1-OCTANOL; AIR; AZO COMPOUNDS; COMPUTING METHODOLOGIES; HERBICIDES; MODELS, CHEMICAL; MOLECULAR STRUCTURE; NEURAL NETWORKS (COMPUTER); SOFTWARE;

TETRA;

EID: 84859701757     PISSN: 03601234     EISSN: 15324109     Source Type: Journal    
DOI: 10.1080/03601234.2012.665719     Document Type: Article

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