Exploring the role of quantum chemical descriptors in modeling acute toxicity of diverse chemicals to Daphnia magna

Journal of Molecular Graphics and Modelling

Volumn 61, Issue , 2015, Pages 89-101

  Reenu, ^a   Vikas, ^a  

^a PANJAB UNIVERSITY   (India)

Author keywords

Aquatic toxicology; Computational toxicology; Environmental toxicology; Organic contaminants; Quantitative structure activity relationships

Indexed keywords

CHEMICAL ANALYSIS; CHEMICAL BONDS; CHEMICAL STABILITY; COMPUTATIONAL CHEMISTRY; ELECTRON CORRELATIONS; ELECTRONEGATIVITY; ELECTROSTATICS; FREE ENERGY; GIBBS FREE ENERGY; IMPURITIES; INDICATORS (CHEMICAL); MOLECULAR GRAPHICS; MOLECULAR STRUCTURE; ORGANIC CHEMICALS; QUANTUM CHEMISTRY; QUANTUM THEORY; TOPOLOGY;

AQUATIC TOXICOLOGY; COMPUTATIONAL TOXICOLOGY; ENVIRONMENTAL TOXICOLOGY; ORGANIC CONTAMINANT; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP;

TOXICITY;

ACROLEIN; BENZENE; CHLORDECONE; FENITROTHION; ORGANIC COMPOUND; PARATHION; PARATHION METHYL; PHOSPHATE; PHOSPHOROTHIOIC ACID; WATER POLLUTANT;

AB INITIO CALCULATION; ACUTE TOXICITY; ARTICLE; CHEMICAL STRUCTURE; COMPUTER PROGRAM; DAPHNIA MAGNA; ELECTROPHILICITY; ENERGY; ENTHALPY; GENETIC ALGORITHM; HARDNESS; MOLECULAR INTERACTION; NONHUMAN; PHYSICAL CHEMISTRY; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM MECHANICS; ANIMAL; DAPHNIA; DRUG EFFECTS; ELECTRON; ENVIRONMENTAL MONITORING; LD50; PHYSIOLOGY; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS; TOXICITY; WATER POLLUTANT;

DAPHNIA MAGNA;

ANIMALS; DAPHNIA; ELECTRONS; ENVIRONMENTAL MONITORING; LETHAL DOSE 50; ORGANIC CHEMICALS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS; WATER POLLUTANTS, CHEMICAL;

EID: 84937805144     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2015.06.009     Document Type: Article

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