Development of an ecotoxicity QSAR model for the KAshinhou Tool for Ecotoxicity (KATE) system, March 2009 version

References

• Netzeva , TI , Pavan , M and Worth , AP . 2008 . Review of (quantitative) structure–activity relationships for acute aquatic toxicity . QSAR Comb. Sci. , 27 : 77 – 90 .
   Google Scholar
• OECD . 2006 . Report on the regulatory uses and applications in OECD member countries of (quantitative) structure–activity relationship [(Q)SAR] models in the assessment of new and existing chemicals , Paris : Environment Health and Safety Publications Series on Testing and Assessment, No. 58, OECD .
   Google Scholar
• MoE, Japan ecotoxicity tests data. Available at http://www.env.go.jp/chemi/sesaku/02e.pdf
   Google Scholar
• Available , KATE . at http://kate.nies.go.jp Copyright (C) 2008–2009 Ministry of the Environment, Government of Japan, all rights reserved. It is cautioned that these QSAR results may not be used as ecotoxicity test results required for MoE submissions in compliance with the CSCL
   Google Scholar
• Mekenyan , OG , Dimitrov , SD , Pavlov , TS and Veith , GD . 2004 . A systematic approach to simulating metabolism in computational toxicology. I. The TIMES heuristic modelling framework . Curr. Pharm. Des. , 10 : 1273 – 1293 .
   PubMed Web of Science ®Google Scholar
• Dimitrov , SD , Mekenyan , OG , Sinks , GD and Schultz , TW . 2003 . Global modeling of narcotic chemicals: Ciliate and fish toxicity . THEOCHEM. , 622 : 63 – 70 .
   Web of Science ®Google Scholar
• EPA , US . ECOSAR™. Available at http://www.epa.gov/oppt/newchems/tools/21ecosar.htm. See also http://www.epa.gov/oppt/newchems/tools/ecosartechfinal.pdf
   Google Scholar
• EPA , US . fathead minnow database. Available at http://www.epa.gov/med/Prods_Pubs/fathead_minnow.htm
   Google Scholar
• Russom , CL , Bradbury , SP , Broderius , SJ , Hammermeister , DE and Drummond , RA . 1997 . Predicting modes of toxic action from chemical structure: Acute toxicity in the fathead minnow (Pimephales promelas) . Environ. Toxicol. Chem. , 16 : 948 – 967 .
   Web of Science ®Google Scholar
• OECD . 1992 . Report of the OECD Workshop on quantitative structure activity relationships (QSARs) in aquatic effects assessment, Environment Monographs, No. 58 , Paris : OECD .
   Google Scholar
• Clog , P . Daylight Chemical Information Systems, Inc. Available at http://www.daylight.com/dayhtml/doc/clogP/index.html. The underlying program, CLOG P, is copyrighted by Pomona College and BioByte, Inc., of Claremont, CA
   Google Scholar
• Dimitrov , S , Dimitrova , G , Pavlov , T , Dimitrova , N , Patlewicz , G , Niemela , J and Mekenyan , O . 2005 . A stepwise approach for defining the applicability domain of SAR and QSAR models . J. Chem. Inf. Model. , 45 : 839 – 849 .
   PubMed Web of Science ®Google Scholar
• Schultz , TW , Hewitt , M , Netzeva , TI and Cronin , MTD . 2007 . Assessing applicability domains of toxicological QSARs: Definition, confidence in predicted values, and the role of mechanisms of action . QSAR Comb. Sci. , 26 : 238 – 254 .
   Google Scholar
• Kuhne , R , Ebert , RU and Schuurmann , G . 2009 . Chemical domain of QSAR models from atom-centered fragments . J. Chem. Inf. Model. , 49 : 2660 – 2669 .
   PubMed Web of Science ®Google Scholar
• EPA , US . KOWWIN™. Available at http://www.epa.gov/opptintr/exposure/pubs/episuite.htm
   Google Scholar
• Hulzebos , EM and Posthumus , R . 2003 . (Q)SARs: Gatekeepers against risk on chemicals? . SAR QSAR Environ. Res. , 14 : 285 – 316 .
   PubMed Web of Science ®Google Scholar
• Veith , GD and Broderius , SJ . 1990 . Rules for distinguishing toxicants that cause Type-I and Type-II Narcosis syndromes . Environ. Health Perspect. , 87 : 207 – 211 .
   PubMed Web of Science ®Google Scholar
• Verhaar , HJM , Vanleeuwen , CJ and Hermens , JLM . 1992 . Classifying environmental pollutants: 1. Structure–activity relationships for prediction of aquatic toxicity . Chemosphere , 25 : 471 – 491 .
   Web of Science ®Google Scholar