The importance of outlier detection and training set selection for reliable environmental QSAR predictions

Chemosphere

Volumn 63, Issue 1, 2006, Pages 99-108

  Furusjö, Erik ^a   Svenson, Anders ^a   Rahmberg, Magnus ^a   Andersson, Magnus ^a  

^a IVL SWEDISH ENVIRONMENTAL RESEARCH INSTITUTE   (Sweden)

Author keywords

Daphnia magna; Lepomis macrochirus; Partial least squares (PLS); Prediction outlier diagnostics; Pseudokirschneriella subcapitata; Quantitative structure activity relationships

Indexed keywords

ENVIRONMENTAL IMPACT; ERROR ANALYSIS; LEAST SQUARES APPROXIMATIONS; PARAMETER ESTIMATION; RANDOM PROCESSES; REGRESSION ANALYSIS;

DAPHNIA MAGNA; LEPOMIS MACROCHIRUS; PARTIAL LEAST SQUARES (PLS); PREDICTION OUTLIER DIAGNOSTICS; PSEUDOKIRSCHNERIELLA SUBCAPITATA; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS;

MATHEMATICAL MODELS;

CHEMICAL COMPOUND;

ENVIRONMENTAL IMPACT; ERROR ANALYSIS; LEAST SQUARES APPROXIMATIONS; MATHEMATICAL MODELS; PARAMETER ESTIMATION; RANDOM PROCESSES; REGRESSION ANALYSIS;

OUTLIER;

ACUTE TOXICITY; ALGA; ARTICLE; CONTROLLED STUDY; DAPHNIA; ENVIRONMENT; ERROR; FISH; GROWTH INHIBITION; GROWTH RATE; NONHUMAN; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS;

ALGAE; DAPHNIA; DAPHNIA MAGNA; LEPOMIS MACROCHIRUS;

EID: 33644935398     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2005.07.002     Document Type: Article

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