Predicting skin sensitization potency for michael acceptors in the LLNA using quantum mechanics calculations

Chemical Research in Toxicology

Volumn 26, Issue 5, 2013, Pages 767-774

  Enoch, S J ^a   Roberts, D W ^a  

^a LIVERPOOL JOHN MOORES UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

1 (4 METHOXYPHENYL) 1 PENTEN 3 ONE; 2 DECENAL; 2 ETHYL HEXYL ACRYLATE; 2 HEXENAL; 2 METHYL 2 BUTENAL; 2,4 HEPTADIENAL; 5 METHYL 2 PHENYL 2 HEXENAL; ACRYLIC ACID 2 HYDROXYETHYL ESTER; ACRYLIC ACID ETHYL ESTER; ACRYLIC ACID METHYL ESTER; ALPHA AMYL CINNAMIC ALDEHYDE; ALPHA BUTYL CINNAMIC ALDEHYDE; ALPHA DAMASCONE; ALPHA HEXYLCINNAMALDEHYDE; ALPHA ISO METHYL IONONE; ALPHA METHYL CINNAMIC ALDEHYDE; ALPHA PHENYL CINNAMIC ALDEHYDE; BENZYLIDENEACETONE; BETA PHENYL CINNAMIC ALDEHYDE; CARVONE; CINNAMALDEHYDE; CINNAMIC ACID BENZYL ESTER; DERMATOLOGICAL AGENT; LINALOOL ALDEHYDE; MALEIC ACID DIETHYL ESTER; METHACRYLIC ACID METHYL ESTER; METHYL NONYNOATE; PERILLALDEHYDE; SAFRANAL; UNCLASSIFIED DRUG; VINYL PYRIDINE; ALLERGEN; ORGANIC COMPOUND;

ARTICLE; COMPUTER MODEL; DENSITY FUNCTIONAL THEORY; LOCAL LYMPH NODE ASSAY; MICHAEL ADDITION; QUANTUM MECHANICS; RISK ASSESSMENT; SKIN SENSITIZATION; CHEMICAL DATABASE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; PROCEDURES; QUANTUM THEORY; TOXICITY TESTING;

ALLERGENS; COMPUTER SIMULATION; DATABASES, CHEMICAL; LOCAL LYMPH NODE ASSAY; MOLECULAR STRUCTURE; ORGANIC CHEMICALS; QUANTUM THEORY; SKIN IRRITANCY TESTS;

EID: 84877966116     PISSN: 0893228X     EISSN: 15205010     Source Type: Journal    
DOI: 10.1021/tx4000655     Document Type: Article

References (30)

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