Model suite for predicting the aquatic toxicity of α,β- unsaturated esters triggered by their chemoavailability

Molecular Informatics

Volumn 32, Issue 1, 2013, Pages 98-107

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

^a HELMHOLTZ CENTRE FOR ENVIRONMENTAL RESEARCH UFZ   (Germany)

^b TU BERGAKADEMIE FREIBERG   (Germany)

Author keywords

Aquatic toxicity; Bioorganic chemistry; Carbonyl ester; Chemoavailability; Computational chemistry; Michael acceptor; Michael addition; Reaction barrier; Transition state

Indexed keywords

ADDITION REACTIONS; BIOCHEMISTRY; CARBONYL COMPOUNDS; ESTERS; FORECASTING; MOLECULAR GRAPHICS; PEPTIDES; QUANTUM CHEMISTRY; QUANTUM THEORY; RATE CONSTANTS; TOXICITY;

AQUATIC TOXICITY; BIOORGANIC CHEMISTRY; CARBONYL ESTER; CHEMOAVAILABILITY; MICHAEL ACCEPTORS; MICHAEL ADDITIONS; REACTION BARRIERS; TRANSITION STATE; [CARBONYL; Β-UNSATURATED ESTERS;

COMPUTATIONAL CHEMISTRY;

ELECTROPHILE; ESTER DERIVATIVE; GLUTATHIONE; METHANETHIOL; NUCLEOPHILE; OCTANOL; WATER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; HYDROPHOBICITY; MICHAELIS CONSTANT; PARTITION COEFFICIENT; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM CHEMISTRY; TETRAHYMENA PYRIFORMIS; TOXICITY TESTING;

EID: 84873041959     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201200101     Document Type: Article

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