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SAR and QSAR in Environmental Research Volume 13, 2002 - Issue 1
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Original Articles

The importance of hydrophobicity and electrophilicity descriptors in mechanistically-based QSARs for toxicological endpoints

M.T.D. Cronin School of Pharmacy and Chemistry Liverpool, John Moores University, Byrom Street, Liverpool, L3 3AF, UK
,
J.C. Dearden School of Pharmacy and Chemistry Liverpool, John Moores University, Byrom Street, Liverpool, L3 3AF, UK
,
J.C. Duffy School of Pharmacy and Chemistry Liverpool, John Moores University, Byrom Street, Liverpool, L3 3AF, UK
,
R. Edwards School of Pharmacy and Chemistry Liverpool, John Moores University, Byrom Street, Liverpool, L3 3AF, UK
,
N. Manga School of Pharmacy and Chemistry Liverpool, John Moores University, Byrom Street, Liverpool, L3 3AF, UK
,
A.P. Worth School of Pharmacy and Chemistry Liverpool, John Moores University, Byrom Street, Liverpool, L3 3AF, UK
&
A.D.P. Worgan School of Pharmacy and Chemistry Liverpool, John Moores University, Byrom Street, Liverpool, L3 3AF, UK
 show all
Pages 167-176 | Published online: 29 Oct 2010

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  • Edwards , R. , Cronin , M.T.D. , Merchant , D.F. , Scully , P. , Wallace , P. and Grabowski , J. The development of a biological based test for water quality . Proceedings of 4th International Symposium on Environmental Geochemistry and Health . October 1997 , Vail, Colorado. pp. 21 – 22 . US Geological Survey OF97-497
  • Lipnick , R.L. 1991 . “Outliers: their origin and use in the classification of molecular mechanisms of toxicity” . Sci. Total Environ. , 109/110 : 131 – 153 .
  • Mekenyan , O.G. , Veith , G.D. , Bradbury , S.P. and Russom , C.L. 1993 . “Structure-toxicity relationships for α, β-unsaturated alcohols in fish” . Quant. Struct. -Act. Relat. , 12 : 132 – 136 .
  • Cronin , M.T.D. , Bowers , G.S. , Sinks , G.D. and Schultz , T.W. 2000 . “Structure-toxicity relationships for aliphatic compounds encompassing a variety of mechanisms of toxic action to Vibrio fischeri” . SAR QSAR Environ. Res. , 11 : 301 – 312 .
  • Hansch , C. , McKarns , S.C. , Smith , C.J. and Doolittle , D.J. 2000 . “Comparative QSAR evidence for a free-radical mechanism of phenol-induced toxicity” . Chem. Biol. Interact. , 127 : 61 – 72 .
  • Seward , J.R. , Cronin , M.T.D. and Schultz , T.W. 2001 . “Structure-toxicity analyses of Tetrahymena pyriformis exposed to pyridines--an examination into extension of surface-response domains” . SAR QSAR Environ. Res., Chem. Biol. Interact. , 11 : 489 – 512 .
  • Trohalaki , S. , Gifford , E. and Pachter , R. 2000 . “Improved QSARs for predictive toxicology of halogenated hydrocarbons” . Comput. Chem. , 24 : 421 – 427 .
  • Cronin , M.T.D. , Gregory , B.W. and Schultz , T.W. 1998 . “Quantitative structure-activity analyses of nitrobenzene toxicity to Tetrahymena pyriformis” . Chem. Res. Toxicol. , 11 : 902 – 908 .
  • Schmitt , H. , Altenburger , R. , Jastorff , B. and Schüürmann , G. 2000 . “Quantitative structure-activity analysis of the algae toxicity of nitroaromatic compounds” . Chem. Res. Toxicol. , 13 : 441 – 450 .
  • Dearden , J.C. , Cronin , M.T.D. , Schultz , T.W. and Lin , D.T. 1995 . “QSAR study of the toxicity of nitrobenzenes to Tetrahymena pyriformis” . Quant. Struct. -Act. Relat. , 14 : 427 – 432 .
  • Schüürmann , G. , Flemmig , B. , Dearden , J.C. , Cronin , M.T.D. and Schultz , T.W. 1997 . “CoMFA study of acute toxicity of nitrobenzenes to Tetrahymena pyriformis” . In Quantitative Structure-Activity Relationships in Environmental Sciences--VII , Edited by: Chen , F. and Schüürmann , G. 315 – 327 . Pensacola, FL : SETAC Press .
  • Veith , G.D. and Mekenyan , O.G. 1993 . “A QSAR approach for estimating the aquatic toxicity of soft electrophiles (QSAR for soft electrophiles)” . Quant. Struct. -Act. Relat. , 12 : 349 – 356 .
  • Cronin , M.T.D. , Sinks , G.D. and Schultz , T.W. 2001 . “Modelling of toxicity to Tetrahymena pyriformis : the aliphatic carbonyl domain” . In Forecasting the Environmental Fate and Effects of Chemicals , Edited by: Rainbow , P.S. , Hopkin , S.P. and Crane , M. 113 – 124 . Chichester, , England : Wiley .

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