Predicting Michael-acceptor reactivity and toxicity through quantum chemical transition-state calculations

Organic and Biomolecular Chemistry

Volumn 9, Issue 24, 2011, Pages 8400-8412

  Mulliner, Denis ^a,b   Wondrousch, Dominik ^a,b   Schüürmann, Gerrit ^a,b  

^a HELMHOLTZ CENTRE FOR ENVIRONMENTAL RESEARCH UFZ   (Germany)

^b TU BERGAKADEMIE FREIBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATION SCHEME; CONFORMATIONAL FLEXIBILITY; ELECTROPHILICITY; EXPERIMENTAL VALUES; GLUTATHIONES; GROWTH INHIBITION; HAZARD EVALUATION; IN-SILICO SCREENING; INTRINSIC REACTION; METHANE THIOLS; MICHAEL ACCEPTORS; MICHAEL ADDITIONS; QUANTUM CHEMICAL; SQUARED CORRELATION COEFFICIENTS; STRUCTURAL VARIATIONS; SUBSTITUTION EFFECT; TETRAHYMENA PYRIFORMIS; TRANSITION-STATE; UNSATURATED ALDEHYDES;

ADDITION REACTIONS; ALDEHYDES; ESTERIFICATION; ESTERS; KETONES; OLEFINS; PROTONATION; QUANTUM CHEMISTRY; RATE CONSTANTS; TOXICITY;

QUANTUM THEORY;

ALDEHYDE; ESTER; GLUTATHIONE; KETONE;

ARTICLE; CHEMICAL PHENOMENA; CHEMICAL STRUCTURE; CHEMISTRY; DRUG EFFECT; GROWTH, DEVELOPMENT AND AGING; MICROBIOLOGICAL EXAMINATION; QUANTUM THEORY; STRUCTURE ACTIVITY RELATION; TETRAHYMENA PYRIFORMIS;

ALDEHYDES; ESTERS; GLUTATHIONE; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; KETONES; MICROBIAL SENSITIVITY TESTS; MOLECULAR STRUCTURE; QUANTUM THEORY; STRUCTURE-ACTIVITY RELATIONSHIP; TETRAHYMENA PYRIFORMIS;

CILIOPHORA; TETRAHYMENA PYRIFORMIS;

EID: 84855823066     PISSN: 14770520     EISSN: None     Source Type: Journal    
DOI: 10.1039/c1ob06065a     Document Type: Article

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