Predicting physical properties of emerging compounds with limited physical and chemical data: QSAR model uncertainty and applicability to military munitions

Chemosphere

Volumn 77, Issue 10, 2009, Pages 1412-1418

  Bennett, Erin R ^a   Clausen, Jay ^b   Linkov, Eugene ^c   Linkov, Igor ^a  

^a Intertox Inc   (United States)

^b Engineering Research and Development Center   (United States)

^c CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

EPI Suite ; Explosives; QSAR; RDX; TNT

Indexed keywords

AMIDES; CHEMICAL ANALYSIS; COMPUTATIONAL CHEMISTRY; EXPLOSIVES; FORECASTING; HERBICIDES; MILITARY APPLICATIONS; MOLECULAR GRAPHICS;

BIOLOGICAL PROPERTIES; EPI SUITES; OCTANOL-WATER PARTITIONING; PHYSICAL CHEMICAL PROPERTY; QSAR; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; STRUCTURAL VARIATIONS; UNCERTAINTY AND VARIABILITY;

UNCERTAINTY ANALYSIS;

1,1 DICHLORO 2,2 BIS(4 CHLOROPHENYL)ETHYLENE; ATRAZINE; BUTANETRIOL TRINITRATE; CARBAMAZEPINE; CYCLONITE; GEMFIBROZIL; PROPELLANT; TRINITROTOLUENE; UNCLASSIFIED DRUG;

CHEMICAL PROPERTY; EMPIRICAL ANALYSIS; ENVIRONMENTAL EFFECT; EXPLOSIVE; PARTITION COEFFICIENT; PHYSICAL PROPERTY; SOFTWARE; UNCERTAINTY ANALYSIS;

ARTICLE; CALCULATOR; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; COMPUTER PROGRAM; CONTROLLED STUDY; DATA ANALYSIS SOFTWARE; DRUG STRUCTURE; ENVIRONMENTAL FACTOR; MATHEMATICAL ANALYSIS; MATHEMATICAL MODEL; MILITARY PHENOMENA; PHYSICAL CHEMISTRY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; UNCERTAINTY; VALIDATION PROCESS;

EID: 71649087746     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2009.09.003     Document Type: Article

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