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In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
JoVE Journal
Bioengineering
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JoVE Journal Bioengineering
In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox

DOI:
10.3791/60054-v

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00:05 min

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August 28, 2019

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, , ,
1KIST Europe Forschungsgesellschaft mbH

Chapters

  • 00:04Title
  • 00:36QSAR (Quantitative Structure-Activity Relationship) Input
  • 01:51Profiling
  • 02:21Data
  • 03:04Data Gap Filling
  • 03:31Report and Application
  • 03:57Results: Representative Predicted vs. Experimental Aquatic Toxicology of Endocrine Disruptors
  • 05:09Conclusion

Summary

Automatic Translation

Automatic Translation

Quantitative structure-activity relationship (QSAR) modeling is a representative bioinformatics-assisted method in toxicological screening. This protocol demonstrates how to computationally assess the risks of endocrine disruptors (EDs) in aquatic environments. Utilizing the OECD QSAR Toolbox, the protocol implements an in silico assay for analyzing toxicity of EDs in fish.

Tags

In Silico ModelingComputational Aquatic ToxicologyEndocrine DisruptorsQSAR ToolboxOECDSoftware-based ApproachToxicity PredictionAcute Ecotoxicity AssessmentUser-friendlyCAS NumberSMILESBatch ProcessingProfiling2D/3D QSARData CollectionExperimental DataEndpoint Analysis

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