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Validation of Computational Methods.

Grace Patlewicz1,2, Andrew P Worth3, Nicholas Ball4

  • 1Dupont Haskell Global Centers for Health and Environmental Sciences, Newark, DE, 19711, USA. patlewig@hotmail.com.

Advances in Experimental Medicine and Biology
|September 28, 2016
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Summary
This summary is machine-generated.

This chapter explains the validation and regulatory use of (Quantitative) Structure Activity Relationships ((Q)SARs). It covers chemical categorization for read-across, discusses uncertainties, and explores future non-testing approaches within the Adverse Outcome Pathway (AOP) framework.

Keywords:
(Quantitative) Structure Activity Relationship [(Q)SAR]Adverse Outcome Pathways (AOPs)Integrated Approaches to Testing and Assessment (IATA)OECD Validation PrinciplesRead-across

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Area of Science:

  • Environmental chemistry
  • Toxicology
  • Computational chemistry

Background:

  • Regulatory acceptance of non-testing approaches is increasing.
  • Chemical safety assessments rely on robust data.
  • Read-across is a key non-testing method.

Purpose of the Study:

  • To provide an overview of (Quantitative) Structure Activity Relationship ((Q)SAR) validation and regulatory application.
  • To outline methods for deriving chemical categories for endpoint-specific read-across.
  • To discuss challenges in read-across uncertainty and future non-testing approaches within the AOP framework.

Main Methods:

  • Overview of (Q)SAR validation principles.
  • Description of chemical category derivation strategies.
  • Discussion of read-across uncertainties and limitations.
  • Exploration of emerging technologies and the AOP framework.

Main Results:

  • (Q)SARs are validated and applied for regulatory decision-making.
  • Chemical categorization facilitates endpoint-specific read-across.
  • Residual uncertainties in read-across present ongoing challenges.
  • New technologies and the AOP framework offer future perspectives for non-testing approaches.

Conclusions:

  • Validated (Q)SARs and read-across are essential for regulatory compliance.
  • Addressing uncertainties in read-across is crucial for reliable assessments.
  • Emerging technologies and the AOP framework will shape the future of chemical safety assessment.