QSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors

Journal of Hazardous Materials

Volumn 177, Issue 1-3, 2010, Pages 344-351

  Kar, Supratik ^a   Roy, Kunal ^a  

^a JADAVPUR UNIVERSITY   (India)

Author keywords

Chemometric tools; Daphnia magna; QSAR; QSTR; REACH; Validation

Indexed keywords

ACETYLENIC CARBONS; BEST MODEL; CHEMOMETRIC TOOLS; DAPHNIA MAGNA; DESCRIPTORS; DEVELOPED MODEL; ECOTOXICOLOGICAL; ELECTROPHILICITY; ETHER LINKAGES; FUNCTION APPROXIMATION; HEALTH CONSEQUENCES; HYDROGEN BOND DONORS; INFORMATION CONTENTS; LATENT VARIABLE; LEAVE-ONE-OUT; LIPOPHILICITY; NEGATIVE CHARGE; OCTANOL/WATER PARTITION COEFFICIENT; PARTIAL LEAST SQUARES; PHYSICOCHEMICAL PARAMETERS; PLS MODELS; PREDICTOR VARIABLES; QSAR MODEL; QSAR MODELING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; REGULATORY DECISIONS; SAFETY AND RISK ASSESSMENT; STEPWISE MULTIPLE LINEAR REGRESSION; STRUCTURAL DESCRIPTORS; THREE-DIMENSIONAL (3D); TOXICITY TESTING;

ALCOHOLS; ENVIRONMENTAL PROTECTION AGENCY; ETHERS; HEALTH RISKS; HYDROGEN BONDS; LINEAR REGRESSION; MOLECULAR GRAPHICS; ORGANIC CHEMICALS; RISK ASSESSMENT; RISK MANAGEMENT; SULFUR COMPOUNDS; TOXICITY; TWO DIMENSIONAL;

THREE DIMENSIONAL;

3 METHYLANILINE; CARBENDAZIM; CARBON DISULFIDE; DICHLORVOS; DIMPYLATE; MALATHION; N,N DIMETHYLFORMAMIDE; ORGANIC COMPOUND; POLYCHLORINATED BIPHENYL; TRIETHYLENE GLYCOL; TRINITROTOLUENE;

CHEMICAL POLLUTANT; CRUSTACEAN; ECOTOXICOLOGY; LEAST SQUARES METHOD; ORGANIC COMPOUND; REGRESSION ANALYSIS; THREE-DIMENSIONAL MODELING; TOXICITY; TWO-DIMENSIONAL MODELING;

ARTICLE; CHEMICAL BOND; CHEMOMETRIC ANALYSIS; DAPHNIA; ECOTOXICOLOGY; GENETIC ANALYSIS; LIPOPHILICITY; MULTIPLE LINEAR REGRESSION ANALYSIS; PARTIAL LEAST SQUARES REGRESSION; PHYSICAL CHEMISTRY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATISTICAL MODEL; SURFACE CHARGE; TOXICITY TESTING;

ACETYLENE; ANIMALS; COMPUTER SIMULATION; DAPHNIA; ETHERS; HYDROGEN BONDING; HYDROPHOBICITY; ORGANIC CHEMICALS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; STATIC ELECTRICITY; TOXICITY TESTS;

DAPHNIA MAGNA;

EID: 77949567190     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2009.12.038     Document Type: Article

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