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SAR and QSAR in Environmental Research Volume 21, 2010 - Issue 7-8: 14th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2010) – Part 1
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Original Articles

Reactivity-based toxicity modelling of five-membered heterocyclic compounds: Application to Tetrahymena pyriformis

T.W. Schultz The University of Tennessee, College of Veterinary Medicine, Department of Comparative Medicine, Knoxville, TN, USA
,
C.L. Sparfkin The University of Tennessee, College of Veterinary Medicine, Department of Comparative Medicine, Knoxville, TN, USA
&
A.O. Aptula SEAC, Unilever Colworth, Sharnbrook, Bedford, UKCorrespondence[email protected]
Pages 681-691 | Received 28 May 2010, Accepted 15 Aug 2010, Published online: 29 Nov 2010

References

  • Diderich , R . 2007 . “ The OECD chemicals programme ” . In Risk Assessment of Chemicals: An Introduction , 2nd , Edited by: van Leeuwen , CJ and Vermeire , TG . 623 – 638 . Dordrecht, , The Netherlands : Springer .
  • Cronin , MT , Bajot , F , Enoch , SJ , Madden , JC , Roberts , DW and Schwöbel , J . 2009 . The in chemico-in silico interface: Challenges for integrating experimental and computational chemistry to identify toxicity . Altern. Lab. Anim. , 37 ( 5 ) : 513 – 521 .
  • Schultz , TW , Carlson. , RE , Cronin , MTD , Hermens , JLM , Johnson , R , O'Brien , PJ , Roberts , DW , Siraki , A , Wallace , KD and Veith , GD . 2006 . A conceptual framework for predicting toxicity of reactive chemicals: Models for soft electrophilicity . SAR QSAR Environ. Res. , 17 : 413 – 428 .
  • Aptula , A and Roberts , DW . 2006 . Mechanistic applicability domains for non-animal based toxicological endpoints. General principles and application to reactive toxicity . Chem. Res. Toxicol. , 19 : 1097 – 1105 .
  • T.W. Schultz, Adverse outcome pathways: A way of linking chemical structure to toxicological hazards, in Issues in Toxicology No. 7 In Silico Toxicology: Principles and Applications, M.T.D. Cronin and J.C. Madden, eds., Royal Society of Chemistry, 2010, pp. 351–376.
  • Schultz , TW , Yarbrough , JW , Hunter , RS and Aptula , AO . 2007 . Verification of the structural alerts for Michael acceptors . Chem. Res. Toxicol. , 20 : 1359 – 1363 .
  • Roberts , DW , Schultz , TW , Wolf , EM and Aptula , AO . 2010 . Experimental reactivity parameters for toxicity modeling: Application to aquatic toxicity of Sn2 electrophiles to Tetrahymena pyriformis . Chem. Res. Toxicol. , 23 : 228 – 234 .
  • Schwöbel , JAH , Koleva , YK , Bajot , F , Enoch , SJ , Hewitt , M , Madden , JC , Roberts , DW , Schultz , TW and Cronin , MTD . 2010 . Measurement and estimation of electrophilic reactivity for predictive toxicology . Chem. Rev. , (in press)
  • Van Leeuwen , K , Schultz , TW , Henry , T , Diderich , R and Veith , GD . 2009 . Using chemical categories to fill data gaps in hazard assessment . SAR QSAR Environ. Res. , 20 : 207 – 220 .
  • Schultz , TW , Rogers , K and Aptula , AO . 2009 . Read-across to rank skin sensitization potential: Subcategories for the Michael acceptor domain . Contact Dermatitis , 60 : 21 – 31 .
  • Yarbrough , JW and Schultz , TW . 2007 . Abiotic sulfhydryl reactivity: A predictor of aquatic toxicity for carbonyl-containing α,β-unsaturated compounds . Chem. Res. Toxicol. , 20 : 558 – 562 .
  • Ellison , CM , Cronin , MTD , Madden , JC and Schultz , TW . 2008 . Definition of the structural domain of the baseline non-polar narcosis model for Tetrahymena pyriformis . SAR QSAR Environ. Res. , 19 : 751 – 783 .
  • Jaworska , JS , Hunter , RS and Schultz , TW . 1995 . Quantitative structure-toxicity relationships and volume fraction analyses for selected esters . Arch. Environ. Contam. Toxicol. , 29 : 86 – 93 .
  • Schultz , TW . 1997 . TETRATOX: Tetrahymena pyriformis population growth impairment endpoint: A surrogate for fish lethality . Toxicol. Methods , 7 : 289 – 309 .
  • Seward , JR , Sinks , GD and Schultz , TW . 2001 . Reproducibility of toxicity across mode of toxic action the Tetrahymena population growth impairment assay . Aquatic Toxicol. , 53 : 33 – 47 .

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