Exploring simple, transparent, interpretable and predictive QSAR models for classification and quantitative prediction of rat toxicity of ionic liquids using OECD recommended guidelines

Chemosphere

Volumn 139, Issue , 2015, Pages 163-173

  Das, Rudra Narayan ^a   Roy, Kunal ^a,b   Popelier, Paul L A ^b  

^a JADAVPUR UNIVERSITY   (India)

^b UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Cytotoxicity modeling; Discriminant analysis; Green solvent; Ionic liquids; Partial least squares; QSAR

Indexed keywords

CATIONIC SURFACTANTS; CELL CULTURE; CHEMICAL ANALYSIS; CYTOTOXICITY; DISCRIMINANT ANALYSIS; DYES; INTERNATIONAL COOPERATION; IONIC LIQUIDS; LARGE DATASET; LEAST SQUARES APPROXIMATIONS; MOLECULAR GRAPHICS; RATS; TOPOLOGY; TOXICITY;

GREEN SOLVENTS; ORGANIZATION FOR ECONOMIC CO-OPERATION AND DEVELOPMENT; PARTIAL LEAST SQUARE (PLS); QSAR; QUANTITATIVE PREDICTION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; QUANTUM TOPOLOGICAL MOLECULAR SIMILARITIES; REGRESSION-BASED MODEL;

COMPUTATIONAL CHEMISTRY;

ALKYL GROUP; CATIONIC SURFACTANT; IONIC LIQUID; PYRIDINIUM DERIVATIVE;

CANCER; CELLS AND CELL COMPONENTS; CLASSIFICATION; DISCRIMINANT ANALYSIS; GUIDELINE; IONIC COMPOSITION; LIQUID; NUMERICAL MODEL; OECD; PREDICTION; QUANTITATIVE ANALYSIS; REGRESSION ANALYSIS; RODENT; SOLVENT; TOXICITY TEST; TRANSPARENCY;

ANIMAL CELL; AROMATICITY; ARTICLE; CHEMICAL PHENOMENA; CHEMICAL STRUCTURE; CLASSIFICATION; CYTOTOXICITY; DISCRIMINANT ANALYSIS; LEUKEMIA CELL LINE; LINEAR DISCRIMINANT ANALYSIS; LIPOPHILICITY; MATHEMATICAL MODEL; NONHUMAN; ORGANIZATION; ORGANIZATION FOR ECONOMIC COOPERATION AND DEVELOPMENT; PARTIAL LEAST SQUARES REGRESSION; QUANTITATIVE ANALYSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RAT; REGRESSION ANALYSIS; STATISTICAL ANALYSIS; ALGORITHM; ANIMAL; CELL SURVIVAL; CHEMISTRY; DRUG EFFECTS; ORGANISATION FOR ECONOMIC CO-OPERATION AND DEVELOPMENT; PRACTICE GUIDELINE; THEORETICAL MODEL; TUMOR CELL LINE;

RATTUS;

ALGORITHMS; ANIMALS; CELL LINE, TUMOR; CELL SURVIVAL; DISCRIMINANT ANALYSIS; GUIDELINES AS TOPIC; IONIC LIQUIDS; MODELS, THEORETICAL; ORGANISATION FOR ECONOMIC CO-OPERATION AND DEVELOPMENT; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RATS; REGRESSION ANALYSIS;

EID: 84928634888     PISSN: 00456535     EISSN: 18791298     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2015.06.022     Document Type: Article

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