Change Log

June 28, 2024
KATE2020 was updated to version 5.1.

  1. Slight changes in some expressions were made.

March 25, 2024
KATE2020 was updated to version 5.0.

  1. User interface improvements
    • SMILES Input interface has been reorganized.
    • Some minor modifications have been made to the results table of multiple chemicals prediction. Results can be downloaded as tsv (tab separated value) file.
    • The class definition table on the detailed information display page has been revamped.
    • Created pages for structure class list, substructure list, and QSAR class list. Data can now be downladed as tsv file.
  2. Review of aquatic toxicity tests results for alga
    • Algal toxicity (acute and chronic) values for some chemicals have been recalculated based on the latest test guidelines.
    • Some chemicals in the training set (chemicals used to construct regression equations for QSAR class) were changed to support chemicals (chemicals not used to construct regression equations).
  3. Addition of training set data
    • Two aliphatic primary amine and one epoxide chemicals for which aquatic toxicity tests were conducted in FY2022 were added to the training set data.
  4. Update of QSAR models
    • The regression equations for some QSAR classes were recalculated to reflect the review of aquatic toxicity tests results and the addition of the training set data.

March 25, 2024
KATE2020 Operaing Manual was upated for KATE2020 ver. 5.0.
KATE2020 Technical Document was upated for KATE2020 ver. 5.0.

Augast 4, 2023
KATE2020 was updated to version 4.1.

  1. Minor issues related to the results display were fixed.

March 30, 2023
KATE2020 was updated to version 4.0.

  1. User interface improvements
    • The login method has been changed to one that does not use a user ID and password. See also Frequently Asked Questions Q1. "Is the structural formula information (SMILES) entered by user kept confidential?".
  2. Review of aquatic toxicity tests results for fish acute
    • Fish acute toxicity values for some chemicals have been recalculated based on the latest test guidelines.
    • Some chemicals in the training set (chemicals used to construct regression equations for QSAR class) were changed to support chemicals (chemicals not used to construct regression equations).
  3. Addition of training set data
    • Two thiol and one imide chemicals for which aquatic toxicity tests were conducted in FY2021 were added to the training set.
  4. Update of QSAR models
    • The regression equations for some QSAR classes were recalculated to reflect the results of the review of aquatic toxicity tests results and the addition of the training set data.
  5. Modification of QSAR Class Names
    • QSAR class names were reviewed and some of which were revised. See the details here.

March 30, 2023
KATE2020 Operaing Manual was upated for KATE2020 ver. 4.0.
KATE2020 Technical Document was upated for KATE2020 ver. 4.0.

March 30, 2022
KATE2020 was updated to version 3.0.

  1. Review of testing results for Daphnid Acute
    • Toxicities of some chemicals were recalculated based on the latest test guideline.
    • Some chemicals of training set were altered to support chemicals, which are not used to build the regression equations of QSAR class.
  2. Update of QSAR models for Daphnid
    • Some of QSAR models (regression equations) were updated following the review above.
  3. Improvement of QSAR Class Names
    • Scrutinizing QSAR class names, some of them were fixed. See the details here.

January 28, 2021
KATE2020 was updated to version 2.0.

  1. Update of QSAR models
    • One of the criteria for QSAR classes displayed on the prediction results screen by default was changed from Q2≧0.6 to Q2≧0.5.
    • An alga chronic QSAR equation of "CNOS_X basic aromatic n unreactive" was changed in accordance with the correction of toxicity data.
  2. Improvement of displays and user interfaces
    • An individual structure judgement result for each substructure was added.
    • A functionality to display a format for printing was added.
    • A problem was fixed in the batch mode where prediction would stop before completion when an error occured.
    • Some expressions were corrected.
  3. Improvement of Structure Class Name
    • Prefix such as "CN_X" were removed/added.
    • Typos were fixed.
    • Unnecessary notations were removed.
    • Prefix notations were unified.
    • Notations "reactive/unreactive" were corrected.
    • Predicted toxicity types were corrected.

January 28, 2021
The output of the structural formula image for KATE on NET (2011) was changed to the method using CDK.

April 30, 2020
KATE2020 was updated to version 1.1.

    • The predicted toxicity value (>0) was changed to be shown in exponential notation (ex. 2.3e-7) when the value is greater than or equal to 10^6 or less than 10^-5[mg/L].
    • The predicted toxicity value was changed to be shown in two significant figures.
    • The problem that prediction is not always executed even when input information is correct was fixed.
    • Other slight changes in some expressions were made.

February 3, 2020
KATE2020 version 1.0 was released.

  1. Update of QSAR models
    • Log P estimating tool for reference chemicals was changed from ClogP to KOWWIN™. Some QSAR model was modified in accordance with this change.
    • The priority of used value as log P of the query chemical was changed from 1. user input value, 2. KOWWIN™ measured value, 3. KOWWIN™ estimated value to 1. user input value, 2. KOWWIN™ estimated value.
    • All chemicals with log P >6.0 were excluded from calculation of QSAR equation.
    • Reference chemicals and QSAR classes were added and deleted.
    • Chemicals that are not used for QSAR calculation (Support Chemicals: data with log P > 6.0, data with inequality sign, outliers) are now displayed as information.
  2. Improvement of displays and user interfaces
    • Data lists of reference chemicals and Support Chemicals included in QSAR class were added.
    • Definition lists of structure class correspond to QSAR class were added.
    • A sort function was added to the chemical list on the "Verify QSAR" page.
      The prediction and confidence intervals were linked with point selection in the graph.
    • A checkbox to skip KOWWIN™ calculation was added.

July 25, 2019
Slight changes on descriptions regarding JSME Editor.

July 12, 2019
A bug when using Microsoft Edge browser for KATE2017 on NET and KATE on NET was fixed.
The browser is not supported, though.

May 24, 2019
KATE2017 on NET Operating Manual (version 1.0) was released.

    • Some expressions in the KATE2017 system were modified.

January 30, 2019
KATE2017 on NET (version 1.0) was released. KATE supports the browser Firefox.

    • Batch mode was added for predicting ecotoxicity values of multiple chemicals.
    • KOWWIN™ copyrighted by the U.S. Environmental Protection Agency was introduced to estimate log P.

March 29, 2018
KATE2017 on NET beta version was released.

  1. Added 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.
  2. Update of QSAR models
    • 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.
    • The definitions and classifications of chemical structures for the QSAR models were improved.
    • For several of the QSARs, the new version uses not only log P values but other values such as log BCF as descriptors. In addition, multiple-regression equations, and activity-activity relationships (e.g., an equation to predict the chronic toxicity of a chemical to Daphnia by use of the acute toxicity of the chemical to Daphnia) have been introduced. [Updated in January 2019]
  3. Improvement of displays and operations
    • A Power User option checkbox was introduced on the login page.
      When the box is checked (on), the software operates in an advanced mode (with more functionality) intended for expert users.
      When the box is unchecked (off), the software operates in a simple mode intended for non-expert users.       [Updated in January 2019]
    • Several new pages were added.

April 18, 2016
The Center for Environmental Risk Research became the Center for Health and Environmental Risk Research as a result of a reorganization of the National Institute for Environmental Studies (NIES).

February 2, 2016
KATE2011 was updated.

    • The manuals for KATE on NET and KATE on PAS were revised.
    • Several links (URLs) were changed.

January 22, 2016
A graphic function was adjusted for compatibility with various web browsers: Internet Explorer 11, Edge, Firefox, Chrome, Safari, and Opera.
KATE supports the browser Firefox. [Updated in January 2019]

December 25, 2015
KATE2011 was updated.

    • A 95% prediction interval for the value predicted by the QSAR model was added, and the prediction intervals of regression graphs were modified.
    • The links on the View Result page were deleted.

March 31, 2011
An updated version of KATE (designated KATE2011) was released.

  1. Version control
    • Version control by year was implemented for KATE update.
  2. Added features
    • Reference substance and measured log P values reported since the March 2009 version were added. The QSAR models were updated using ClogP.
  3. Update of QSAR models
    • The classification rules of QSARs and the definition of substructures were updated. In addition, substructures related to skin sensitization were added to improve accuracy for C-judgment (structural domains).
  4. References
    • ENOCH, S. J.; MADDEN, J. C.; CRONIN, M. T. D. Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach. SAR and QSAR in Environmental Research, 2008, 19.5-6: 555-578. DOI 10.1080/10629360802348985.
      Avarilable from: https://doi.org/10.1080/10629360802348985
    • FURUHAMA, A.; HASUNUMA, K.; AOKI, Y.; YOSHIOKA, Y.; SHIRAISHI, H. Application of chemical reaction mechanistic domains to an ecotoxicity QSAR model, the KAshinhou Tool for Ecotoxicity (KATE). SAR and QSAR in Environmental Research, 2011, 22.5-6: 505-523. DOI 10.1080/1062936X.2011.569944.
      Avarilable from: https://doi.org/10.1080/1062936X.2011.569944

September 7, 2010
A reference citation was added to the Frequently Asked Questions page.

    • FURUHAMA, A.; TOIDA, T.; NISHIKAWA, N.; AOKI, Y.; YOSHIOKA, Y.; SHIRAISHI, H. Development of an ecotoxicity QSAR model for the KAshinhou Tool for Ecotoxicity (KATE) system, March 2009 version. SAR and QSAR in Environmental Research, 2010, 21.5-6: 403-413. DOI 10.1080/1062936X.2010.501815.
      Avarilable from: https://doi.org/10.1080/1062936X.2010.501815

March 16, 2009
A standalone version called KATE on PAS was released and the internet version, called KATE on NET, was updated (both versions were available only in Japanese).

  1. Release of KATE on PAS (standalone version)
    • KATE on PAS, which was developed in collaboration with Oita University, runs on Windows XP and Vista and is downloadable from the exchange server of the NIES.
  2. Update of KATE on NET (internet version)
    • The input page of KATE was revised, the results page was simplified, and operability was improved.
  3. Addition of data, change in calculation algorithm
    • The original QSAR models were based on the results of aquatic toxicity tests> collected until December 2006 according to good laboratory practice and sponsored by the Japanese Ministry of the Environment. The updated version of KATE includes the results of additional aquatic toxicity tests collected until March 2008 according to good laboratory practice and sponsored by the Japanese Ministry of the Environment. In addition, KATE on NET uses the same substructure-acquisition program as KATE on PAS so that both versions output the same calculation results.

September 1, 2008
The page for the input of chemical substance information was corrected, and a Frequently Asked Questions page was added.

January 31, 2008
A trial version of KATE (ver 0.1, available only in Japanese) was published.

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