Comparison of Cramer classification between Toxtree, the OECD QSAR Toolbox and expert judgment

Regulatory Toxicology and Pharmacology

Volumn 71, Issue 1, 2015, Pages 52-62

  Bhatia, Sneha ^a   Schultz, Terry ^b   Roberts, David ^c   Shen, Jie ^a   Kromidas, Lambros ^a   Marie Api, Anne ^a  

^a RESEARCH INSTITUTE FOR FRAGRANCE MATERIALS   (United States)

^b UNIVERSITY OF TENNESSEE   (United States)

^c LIVERPOOL JOHN MOORES UNIVERSITY   (United Kingdom)

Author keywords

Cramer classification; In silico; OECD QSAR Toolbox; Toxtree; TTC

Indexed keywords

ACETAL DERIVATIVE; ALCOHOL; ALDEHYDE; AMINE; CARBOXYLIC ACID; ESTER; ETHER; FRAGRANCE; HETEROCYCLE; HYDROCARBON; IONONE; KETONE; LACTONE; PHENOL; SULFUR DERIVATIVE; UNCLASSIFIED DRUG; PERFUME;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; CLASSIFICATION; CLINICAL EFFECTIVENESS; COMPARATIVE STUDY; COMPUTER PROGRAM; CONTROLLED STUDY; CRAMER CLASSIFICATION; DECISION MAKING; DECISION TREE; EXPERT JUDGEMENT; RISK ASSESSMENT; CHEMISTRY; COMPUTER SIMULATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

COMPUTER SIMULATION; DECISION TREES; PERFUME; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RISK ASSESSMENT;

EID: 84919808057     PISSN: 02732300     EISSN: 10960295     Source Type: Journal    
DOI: 10.1016/j.yrtph.2014.11.005     Document Type: Article

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