KATE2020

How to use

The instructions are provided in the Operating manual. KATE supports the browser Firefox.

• KATE2020 login (version 5.0)
• KATE2020 Operating manual (PDF 4.8MB)
• KATE2020 Technical Document (PDF 2.8MB)
• QMRF (PDF 0.8MB)

About KATE2020

KATE2020 is an updated version of KATE2017 on NET.
For the main changes from "KATE2017 on NET", please see the Change Log.

• Features
  • Prediction of toxicity values for an input chemical

    (Acute)

    50% lethal concentration (LC₅₀) in the fish acute toxicity test (OECD TG 203)

    50% effective concentration (EC₅₀) in the Daphnia magna acute immobilization test (OECD TG 202)

    50% effective concentration (EC₅₀) in the algal growth inhibition test (OECD TG 201)

    (Chronic)

    No-observed-effect concentration (NOEC) in the fish early-life-stage toxicity test (OECD TG 210)

    No-observed-effect concentration (NOEC) in the Daphnia magna reproduction test (OECD TG 211)

    No-observed-effect concentration (NOEC) in the algal growth inhibition test (OECD TG 201)

  • Judgment whether the prediction results are within the applicability domain for structure and log P
  • Display of QSAR model graph
  • Prediction of toxicity values for multiple chemicals

Acknowledgements

KATE2020 uses the following software and libraries:

• Open Babel
• JSME Molecular Editor
  • BIENFAIT, Bruno; ERTL, Peter. JSME: a free molecule editor in JavaScript. Journal of Cheminformatics, 2013, 5.1: 1-6.
    DOI 10.1186/1758-2946-5-24.
• CDK (Chemistry Development Kit)
  • WILLIGHAGEN, Egon L., et al. The Chemistry Development Kit (CDK) v2. 0: atom typing, depiction, molecular formulas, and substructure searching. Journal of Cheminformatics, 2017, 9: 1-19.
    DOI 10.1186/s13321-017-0220-4.
  • MAY, John W.; STEINBECK, Christoph. Efficient ring perception for the Chemistry Development Kit. Journal of Cheminformatics, 2014, 6: 1-12.
    DOI 10.1186/1758-2946-6-3.
  • STEINBECK, Christoph, et al. Recent developments of the chemistry development kit (CDK)-an open-source java library for chemo-and bioinformatics. Current pharmaceutical design, 2006, 12.17: 2111-2120.
    DOI 10.2174/138161206777585274.
  • STEINBECK, Christoph, et al. The Chemistry Development Kit (CDK): An open-source Java library for chemo-and bioinformatics. Journal of chemical information and computer sciences, 2003, 43.2: 493-500.
    DOI 10.1021/ci025584y.
• KOWWIN™ (included in EPI Suite™)
  • https://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface

Notice

If you do not input a measured log P value of the chemical for which you want to predict the ecotoxicity, KATE2020 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 reference tool for 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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