QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles

Journal of Computational Chemistry

Volumn 32, Issue 11, 2011, Pages 2386-2396

  Roy, Partha Pratim ^a   Kovarich, Simona ^a   Gramatica, Paola ^a  

^a UNIVERSITY OF INSUBRIA   (Italy)

Author keywords

applicability domain; CADASTER chemicals; external validation; molecular descriptors; reproducible algorithm

Indexed keywords

APPLICABILITY DOMAIN; CADASTER CHEMICALS; EXTERNAL VALIDATION; MOLECULAR DESCRIPTORS; REPRODUCIBLE ALGORITHM;

CHEMICAL COMPOUNDS; CHEMICALS; CLUSTERING ALGORITHMS; ETHERS; GENETIC ALGORITHMS; LAKES; MODEL CHECKING; MOLECULAR GRAPHICS; ORGANIC POLLUTANTS; RATE CONSTANTS; REACTION KINETICS; VOLATILE ORGANIC COMPOUNDS;

COMPUTATIONAL CHEMISTRY;

DIPHENYL ETHER DERIVATIVE; HYDROXYL RADICAL; TRIAZOLE DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; KINETICS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REPRODUCIBILITY;

HALOGENATED DIPHENYL ETHERS; HYDROXYL RADICAL; KINETICS; MODELS, CHEMICAL; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REPRODUCIBILITY OF RESULTS; TRIAZOLES;

EID: 79958797373     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21820     Document Type: Article

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