Electron-correlation based externally predictive QSARs for mutagenicity of nitrated-PAHs in Salmonella typhimurium TA100

Ecotoxicology and Environmental Safety

Volumn 101, Issue 1, 2014, Pages 42-50

  Reenu, ^a   Vikas, ^a  

^a PANJAB UNIVERSITY   (India)

Author keywords

Correlation energy; DFT; Mutagenicity; PAHs; PM7; Quantum chemical descriptors

Indexed keywords

HYDROCARBON; NITRATED MONOCYCLIC HYDROCARBON; POLYCYCLIC AROMATIC HYDROCARBON; UNCLASSIFIED DRUG;

ACCURACY ASSESSMENT; CORRELATION; ECOTOXICOLOGY; ELECTRON; MUTAGENICITY; NITRATE; PAH; POLLUTION EFFECT; PREDICTION; QUANTITATIVE ANALYSIS;

ARTICLE; BACTERIAL STRAIN; CHEMICAL PHENOMENA; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRON CORRELATION; ELECTRONEGATIVITY; ELECTROPHILICITY; HARDNESS; HIGHEST OCCUPIED MOLECULAR ORBITAL; INTERMETHOD COMPARISON; LOWEST OCCUPIED MOLECULAR ORBITAL; MOLECULAR DYNAMICS; MOLECULAR ELECTRONICS; MUTAGENICITY; NONHUMAN; PHYSICAL CHEMISTRY; PREDICTIVE VALUE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM CHEMISTRY; RELIABILITY; SALMONELLA TYPHIMURIUM; VALIDATION STUDY;

CORRELATION-ENERGY; DFT; MUTAGENICITY; PAHS; PM7; QUANTUM CHEMICAL DESCRIPTORS;

ELECTRONS; ENVIRONMENTAL POLLUTANTS; MODELS, THEORETICAL; MUTAGENS; NITRATES; POLYCYCLIC HYDROCARBONS, AROMATIC; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REPRODUCIBILITY OF RESULTS; SALMONELLA TYPHIMURIUM;

EID: 84893155637     PISSN: 01476513     EISSN: 10902414     Source Type: Journal    
DOI: 10.1016/j.ecoenv.2013.11.020     Document Type: Article

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