Description of the electronic structure of organic chemicals using semiempirical and ab initio methods for development of toxicological QSARs

Journal of Chemical Information and Modeling

Volumn 45, Issue 1, 2005, Pages 106-114

  Netzeva, Tatiana I ^a   Aptula, Aynur O ^b   Benfenati, Emilio ^c   Cronin, Mark T D ^a   Gini, Giuseppina ^d   Lessigiarska, Iglika ^e   Maran, Uko ^f   Vračko, Marjan ^g   Schüürmann, Gerrit ^b  

^a LIVERPOOL JOHN MOORES UNIVERSITY   (United Kingdom)

^b HELMHOLTZ CENTRE FOR ENVIRONMENTAL RESEARCH UFZ   (Germany)

^c MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

^d POLITECNICO DI MILANO   (Italy)

^e JOINT RESEARCH CENTRE   (Italy)

^f UNIVERSITY OF TARTU   (Estonia)

^g NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

Author keywords

[No Author keywords available]

Indexed keywords

BIODIVERSITY; CONCENTRATION (PROCESS); ELECTRONIC STRUCTURE; HAMILTONIANS; MACROMOLECULES; MOLECULAR DYNAMICS; QUANTUM THEORY; TOXICITY;

AQUATIC ORGANISMS; BIOLOGICAL ACTIVITY; STRUCTURAL DESCRIPTORS; TOXIC ACTION;

ORGANIC CHEMICALS;

ORGANIC COMPOUND;

ANIMAL; ARTICLE; CHEMICAL MODEL; CHEMISTRY; CYPRINIFORMES; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS; SOLUBILITY; STATISTICAL MODEL;

ANIMALS; CYPRINIDAE; LEAST-SQUARES ANALYSIS; LINEAR MODELS; MODELS, CHEMICAL; ORGANIC CHEMICALS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOLUBILITY;

EID: 13844309615     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci049747p     Document Type: Article

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