KATE2017 on NET

If you are a new KATE2017 user, please register first. Registration instructions are provided in the Operating manual.
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♦Updates included in KATE2017 on NET

KATE2017 on NET is an updated version of KATE on NET, which is the internet version of KATE2011 (this version is available only in Japanese). The major differences between KATE2017 and KATE2011 as follows:

  • Features
    • New reference data were added: 289 fish acute toxicity values and 109 Daphnia acute toxicity values.
    • Ecotoxicity predicting functions for the following endpoints were added:
           Alga: 50% effective concentration (EC50) and no-observed-effect concentration (NOEC) in the algal growth inhibition test (72 h)
           Daphnia (chronic): NOEC in the Daphnia magna reproduction test (21 d)
           Fish (chronic): NOEC in the fish early-life-stage toxicity test
    • Toxicity data obtained by means of the limit test (e.g., a test used to identify compounds that show no effect at the highest concentration used in the test) were added. These data are presented in tables and graphs and are used to determine applicability domains based on chemical substructures.
    • The language used for chemical substructure searching was changed from Fragment Identification by Tree Structure (FITS) to SMiles ARbitrary Target Specification (SMARTS), and SMARTS substructure searching by means of the Chemistry Development Kit (CDK) was implemented.
    • QSAR models were improved.
    • Batch modes were added for predicting ecotoxicity values of multiple chemicals.
    • KOWWIN™ copyrighted by the U.S. Environmental Protection Agency was introduced to estimate log P.
    • Several new pages were updated.

♦Acknowledgements

KATE2017 on NET uses outputs from the following software and libraries:

  • Open Babel
  • JSME Molecular Editor
        •   B Bienfait and P Ertl, JSME: A free molecule editor in JavaScript, J. Cheminform. 5:24 (2013). doi:10.1186/1758-2946-5-24.
  • CDK (Chemistry Development Kit)
        •   E Willighagen et al., The Chemistry Development Kit (CDK) v2.0: Atom typing, depiction, molecular formulas, and substructure searching,J. Cheminform. 9:33 (2017). doi:10.1186/s13321-017-0220-4.
        •   JW May and C Steinbeck, Efficient ring perception for the Chemistry Development Kit, J. Cheminform. 6:3 (2014). doi:10.1186/1758-2946-6-3.
        •   C Steinbeck et al., Recent developments of the Chemistry Development Kit (CDK) - an open-source Java library for chemo- and bioinformatics, Curr. Pharm. Des 12:2111-2120 (2006). doi:10.2174/138161206777585274.
        •   C Steinbeck et al., The Chemistry Development Kit (CDK):  An open-source Java library for chemo- and bioinformatics, J. Chem. Inf. Comput. Sci. 43:493-500 (2003). doi:10.1021/ci025584y.
  • KOWWIN™ (included in EPI Suite™)
        •   https://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface

♦Noteice

If you do not input a measured log P value of the chemical for which you want to predict the ecotoxicity, KATE will use a log P value estimated by means of KOWWIN™ with permission by the U.S. Environmental Protection Agency.
* KOWWIN™ is owned by the U.S. Environmental Protection Agency and is protected by copyright throughout the world.

♦Disclaimer

The prediction results generated by the KATE system are not guaranteed to be accurate. Please use this system as a tool for roughly estimating the ecotoxicity values of chemical substances. Values predicted by KATE cannot be used to satisfy the requirement for ecotoxicity data that are necessary for notification regarding new chemical substances under the Japanese Act on the Evaluation of Chemical Substances and Regulation of Their Manufacture, etc. (Chemical Substances Control Law).

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