From experiment to theory: Molecular orbital parameters to interpret the skin sensitization potential of 5-chloro-2-methylisothiazol-3-one and 2-methylisothiazol-3-one

Chemical Research in Toxicology

Volumn 18, Issue 2, 2005, Pages 324-329

  Aptula, Aynur O ^a,b   Roberts, David W ^a   Cronin, Mark T D ^a  

^a LIVERPOOL JOHN MOORES UNIVERSITY   (United Kingdom)

^b UNILEVER RESEARCH   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

2 METHYL 4 ISOTHIAZOLIN 3 ONE; 5 CHLORO 2 METHYL 4 ISOTHIAZOLIN 3 ONE; BIOCIDE; BUTYLAMINE; KATHON CG;

ARTICLE; CHEMICAL STRUCTURE; MICHAEL ADDITION; MOLECULAR MODEL; OXIDATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SKIN SENSITIZATION;

ANIMALS; BUTYLAMINES; ELECTROCHEMISTRY; MICE; MODELS, MOLECULAR; MOLECULAR STRUCTURE; SKIN; STRUCTURE-ACTIVITY RELATIONSHIP; THIAZOLES;

EID: 13844265990     PISSN: 0893228X     EISSN: None     Source Type: Journal    
DOI: 10.1021/tx049715w     Document Type: Article

References (12)

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