Partial least square and k-nearest neighbor algorithms for improved 3D quantitative spectral data-activity relationship consensus modeling of acute toxicity

Environmental Toxicology and Chemistry

Volumn 33, Issue 6, 2014, Pages 1271-1282

  Stoyanova Slavova, Iva B ^a   Slavov, Svetoslav H ^a   Pearce, Bruce ^a   Buzatu, Dan A ^a   Beger, Richard D ^a   Wilkes, Jon G ^a  

^a CENTER FOR DRUG EVALUATION AND RESEARCH   (United States)

Author keywords

3D quantitative spectral data activity relationship (QSDAR); Aquatic toxicology; Computational toxicology; Consensus modeling; Multivariate statistic

Indexed keywords

AROMATIC COMPOUNDS; DRUG PRODUCTS; LEAST SQUARES APPROXIMATIONS; PATTERN RECOGNITION; PRINCIPAL COMPONENT ANALYSIS; TESTING; TOXICITY;

3D QUANTITATIVE SPECTRAL DATA-ACTIVITY RELATIONSHIP (QSDAR); AQUATIC TOXICOLOGY; COMPUTATIONAL TOXICOLOGY; CONSENSUS MODELS; MULTIVARIATE STATISTICS;

THREE DIMENSIONAL;

ALGORITHM; FISH; FOOD POLICY; FOOD QUALITY; FOOD SECURITY; LEAST SQUARES METHOD; NUMERICAL MODEL; POLLUTANT SOURCE;

ACUTE TOXICITY; ARTICLE; CHEMICAL STRUCTURE; DAPHNIA MAGNA; FOOD AND DRUG ADMINISTRATION; K NEAREST NEIGHBOR; NONHUMAN; NUCLEAR MAGNETIC RESONANCE; PARTIAL LEAST SQUARES REGRESSION; PRIORITY JOURNAL; QUANTITATIVE SPECTRAL DATA ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SPECTROSCOPY;

UNITED STATES;

DAPHNIA; DAPHNIA MAGNA;

3D QUANTITATIVE SPECTRAL DATA-ACTIVITY RELATIONSHIP (QSDAR); AQUATIC TOXICOLOGY; COMPUTATIONAL TOXICOLOGY; CONSENSUS MODELING; MULTIVARIATE STATISTIC;

ALGORITHMS; ANIMALS; CLUSTER ANALYSIS; CONSENSUS; DAPHNIA; ECOTOXICOLOGY; ENDPOINT DETERMINATION; ENVIRONMENTAL POLLUTANTS; LEAST-SQUARES ANALYSIS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; UNITED STATES;

EID: 84900534113     PISSN: 07307268     EISSN: 15528618     Source Type: Journal    
DOI: 10.1002/etc.2534     Document Type: Article

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