An evaluation of the implementation of the Cramer classification scheme in the Toxtree software

References

• JECFA . 1993 . Evaluation of Certain Food additives and Contaminants. Safety evaluation of flavouring agents. Forty-first Report of the Joint FAO/WHO Expert Committee on Food Additives. WHO Technical Report Series 837 , Geneva : World Health Organization .
   Google Scholar
• JECFA . 1995 . Evaluation of Certain Food additives and Contaminants. Safety evaluation of flavouring agents. Forty-fourth Report of the Joint FAO/WHO Expert Committee on Food Additives. WHO Technical Report Series 859 , Geneva : World Health Organization .
   Google Scholar
• JECFA . 1999 . Evaluation of Certain Food additives and Contaminants. Procedure for the safety evaluation of flavouring agents. Forty-ninth Report of the Joint FAO/WHO Expert Committee on Food Additives. WHO Technical Report Series 884 , Geneva : World Health Organization .
   Google Scholar
• WHO (World Health Organization) . 2002 . Safety evaluation of certain food additives and contaminants . WHO Food Additives Series , 48 : 1
   Google Scholar
• Kroes , R , Renwick , AG , Cheeseman , M , Kleiner , J , Mangelsdorf , I , Piersma , A , Schilter , B , Schlatter , J , van Schothorst , F , Vos , JG and Würtzen , G . 2004 . Structure-based thresholds of toxicological concern (TTC): guidance for application to substances present at low levels in the diet . Food Chem. Toxicol. , 42 : 65 – 83 .
   PubMed Web of Science ®Google Scholar
• Dolan , DG , Naumann , BD , Sargent , EV , Maiser , A and Dourson , M . 2005 . Application of the TTC to pharmaceutical manufacturing operations . Regul. Toxicol. Pharmacol. , 43 : 1 – 9 .
   PubMed Web of Science ®Google Scholar
• Muller , L , Mauthe , RJ , Riley , CM , Andino , MM , Antonis , DD , Beels , C , DeGeorge , J , Knaep , AGDe , Ellison , D , Fagerland , JA , Frank , R , Fritschel , B , Galloway , S , Harpur , E , Humfrey , CD , Jacks , AS , Jagota , N , Mackinnon , J , Mohan , G , Ness , DK , O'Donovan , MR , Smith , MD , Vudathala , G and Yotti , L . 2006 . A rationale for determining, testing, and controlling specific impurities in pharmaceuticals that possess potential for genotoxicity . Regul. Toxicol. Pharmacol , 44 : 198 – 211 .
   PubMed Web of Science ®Google Scholar
• Humfrey , CD . 2007 . Risk assessment below the limits of detection? recent developments in the risk assessment of potentially genotoxic impurities in pharmaceutical drug substances . Toxicol Sci. , 100 : 24 – 28 .
   PubMed Web of Science ®Google Scholar
• Kroes , R , Renwick , AG , Feron , V , Galli , CL , Gibney , M , Greim , H , Guy , RH , Lhuguenot , JC and van de Sandt , JJM . 2007 . Application of the threshold of toxicological concern (TTC) to the safety evaluation of cosmetic ingredients . Food Chem. Toxicol. , 45 : 2533 – 2562 .
   PubMed Web of Science ®Google Scholar
• Blackburn , K , Stickney , JA , Carlson-Lynch , HL , McGinnis , PM , Chappell , L and Felter , SP . 2005 . Application of the threshold of toxicological concern approach to ingredients in personal and household care products . Regul. Toxicol. Pharmacol. , 43 : 249 – 259 .
   PubMed Web of Science ®Google Scholar
• Barlow , S . 2005 . Threshold of Toxicological Concern (TTC) ILSI Concise Monograph Series ,
   Google Scholar
• Frawley , JP . 1967 . Scientific evidence and common sense as a basis for food packaging regulations . Food Cosmet. Toxicol. , 5 : 293 – 308 .
   PubMedGoogle Scholar
• Rulis , AM . 1986 . “ De minimis and the threshold of regulation ” . In Food Protection Technology , Edited by: Felix , CW . 29 – 37 . Michigan, IL : Chelsea/Lewis .
   Google Scholar
• Registry of Toxic Effects of Chemical Substances (RTECS) . http://www.cdc.gov/niosh/rtecs/default.html (Accessed 16 December 2007)
   Google Scholar
• Gold , LS , Sawyer , CB , Magaw , R , Backman , GM , Veciana , M , Levinson , R and Hooper , NK . 1984 . A carcinogenicity potency database of the standardized results of animal bioassays . Environ. Health Perspect. , 58 : 9 – 319 .
   PubMed Web of Science ®Google Scholar
• Federal Register. Federal register 58 FR 52719 , 1993
   Google Scholar
• Federal Register. Federal register 60 FR 36582 Food Additives: Threshold of Regulation for Substances used in Food Contact Articles; Final Rule , 1995
   Google Scholar
• Munro , IC , Andersen , M , Higginson , J , Krewski , D , Pegg , AE , Rosenkranz , H , Solomon , KR , Weisburger , E , Williams , GM and Wogan , GN . 1990 . Safety assessment procedures for indirect food additives: an overview . Regul. Toxicol. Pharmacol. , 12 : 2 – 12 .
   PubMed Web of Science ®Google Scholar
• Cramer , GM , Ford , RA and Hall , RA . 1978 . Estimation of toxic hazard – a decision tree approach . Food Chem. Toxicol. , 16 : 255 – 276 .
   Web of Science ®Google Scholar
• Munro , IC , Ford , RA , Kennepohl , E and Sprenger , JG . 1996 . Correlation of structural class with No-Observed-Effect Levels: A proposal for establishing a threshold of concern . Food Chem. Toxicol. , 34 : 829 – 867 .
   PubMed Web of Science ®Google Scholar
• Munro , IC , Kennepohl , E and Kroes , R . 1999 . A procedure for the safety evaluation of flavouring substances . Food Chem. Toxicol. , 37 : 207 – 232 .
   PubMed Web of Science ®Google Scholar
• Cheeseman , MA , Machuga , EJ and Bailey , AB . 1999 . A tiered approach to threshold of regulation . Food Chem. Toxicol. , 37 : 387 – 412 .
   PubMed Web of Science ®Google Scholar
• Renwick , AG . 2004 . Toxicology databases and the concept of thresholds of toxicological concern as used by the JECFA for the safety evaluation of flavouring agents . Toxicol. Letts. , 149 : 223 – 234 .
   PubMed Web of Science ®Google Scholar
• Smith , RL , Adams , TB , Cohen , SM , Doull , J , Feron , VJ , Goodman , JI , Hall , RL , Marnett , LJ , Portoghese , PS , Waddell , WJ and Wagner , BM . 2004 . Safety evaluation of natural flavor complexes . Toxicol. Letts. , 149 : 197 – 207 .
   PubMed Web of Science ®Google Scholar
• Smith , RL , Cohen , SM , Doull , J , Feron , VJ , Goodman , JI , Marnett , LJ , Portoghese , PS , Waddell , WJ , Wagner , BM , Hall , RL , Higley , NA , Lucas-Gavin , C and Adams , TB . 2005 . A procedure for the safety evaluation of natural flavor complexes used as ingredients in food: essential oils . Food Chem. Toxicol. , 43 : 345 – 363 .
   PubMed Web of Science ®Google Scholar
• Phillips , JC , Purchase , R , Watts , P and Gangolli , SD . 1987 . An evaluation of the decision tree approach for assessing priorities for safety testing of food additives . Food Addit. Contam. , 4 : 109 – 123 .
   PubMedGoogle Scholar
• Worth , AP , Bassan , A , de Bruijn , J , Saliner , AGallegos , Netzeva , TI , Patlewicz , G , Pavan , M , Tsakovska , I and Eisenreich , S . 2007 . The role of the European Chemicals Bureau in promoting the regulatory use of (Q)SAR methods . SAR QSAR Environ. Res. , 18 : 111 – 125 .
   PubMed Web of Science ®Google Scholar
• Verhaar , HJM , van Leeuwen , CJ and Hermens , JLM . 1992 . Classifying environmental pollutants. 1. Structure-activity relationships for prediction of aquatic toxicity, Chemosphere , 25 : 471 – 491 .
   Google Scholar
• Verhaar , HJM , Mulder , W and Hermens , JLM . 1995 . “ QSARs for ecotoxicity, in Overview of Structure-activity Relationships for Environmental Endpoints, Part 1: General Outline and Procedure ” . In Report prepared within the framework of the project “QSAR for Prediction of Fate and Effects of Chemicals in the Environment”, an international project of the Environment; Technologies RTD Programme (DGXII/D-1) of the European Commission under contract number EV5V-CT92-0211 Edited by: Hermens , JLM .
   Google Scholar
• Verhaar , HJM , Solbe , J , Speksnijder , J , van Leeuwen , CJ and Hermens , JLM . 2000 . Classifying environmental pollutants: Part 3. External validation of the classification system . Chemosphere , 40 : 875 – 883 .
   PubMed Web of Science ®Google Scholar
• Walker , JD , Gerner , I , Hulzebos , E and Schlegel , K . 2005 . The Skin Irritation Corrosion Rules Estimation Tool (SICRET) . QSAR Comb. Sci. , 24 : 378 – 384 .
   Google Scholar
• Saliner , AGallegos , Tsakovska , I , Pavan , M , Patlewicz , G and Worth , AP . 2007 . Evaluation of SARs for the Prediction of Skin Irritation/corrosion Potential. Structural Inclusion Rules in the BfR Decision Support System . SAR QSAR Environ. Res. , 18 : 331 – 342 .
   PubMed Web of Science ®Google Scholar
• (Accessed 16 December 2007) http://potency.berkeley.edu/chempages/DIMETHOXANE.html (http://potency.berkeley.edu/chempages/DIMETHOXANE.html)
   Google Scholar
• (Accessed 16 December 2007) http://www.inchem.org/documents/iarc/vol15/dimethoxane.html (http://www.inchem.org/documents/iarc/vol15/dimethoxane.html)
   Google Scholar
• Shmunes , E and Kempton , RJ . 1980 . Allergic contact dermatitis to dimethoxane in a spin finish . Contact Dermatitis. , 6 : 421 – 424 .
   Google Scholar
• (Accessed 16 December 2007) http://www.scorecard.org/chemical-profiles/summary.tcl?edf_substance_id=828-00-2 (http://www.scorecard.org/chemical-profiles/summary.tcl?edf_substance_id=828-00-2)
   Google Scholar
• (Accessed 16 December 2007) http://vm.cfsan.fda.gov/∼dms/eafus.html (http://vm.cfsan.fda.gov/∼dms/eafus.html)
   Google Scholar
• (Accessed 16 December 2007) http://toxnet.nlm.nih.gov/cgi-bin/sis/search/r?dbs±hsdb:@term±@rn±@rel±434-13-9 (http://toxnet.nlm.nih.gov/cgi-bin/sis/search/r?dbs±hsdb:@term±@rn±@rel±434-13-9)
   Google Scholar
• (Accessed 16 December 2007) http://toxnet.nlm.nih.gov/cgi-bin/sis/search/r?dbs+hsdb:@term+@rn+@rel+83-88-5 (http://toxnet.nlm.nih.gov/cgi-bin/sis/search/r?dbs+hsdb:@term+@rn+@rel+83-88-5)
   Google Scholar
• (Accessed 16 December 2007) http://en.wikipedia.org/wiki/Furfural (http://en.wikipedia.org/wiki/Furfural)
   Google Scholar
• (Accessed 16 December 2007) http://en.wikipedia.org/wiki/Piperonal (http://en.wikipedia.org/wiki/Piperonal)
   Google Scholar
• Wakabayashi , S , Sekiguchi , H , Kosakai , K , Mochizuki , S , Kashima , M and Tomiyama , A . 1990 . General pharmacological properties of an anti-ulcer drug, azuletil sodium (KT1-32) . Nippon Yakurigaku Zasshi. , 96 : 185 – 204 .
   Google Scholar
• Solomons , TG and Fryhle , CB . 2004 . Organic chemistry , London : Wiley . p. 1106
   Google Scholar