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OPERA models for predicting physicochemical properties and environmental fate endpoints.

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Summary

This study developed robust quantitative structure-activity/property relationship (QSAR/QSPR) models for environmental chemical properties using curated data and advanced algorithms. The resulting OPERA models are freely available and applied to predict properties for hundreds of thousands of chemicals.

Keywords:
Environmental fateModel validationOECD principlesOPERAOpen dataOpen sourcePhysicochemical propertiesQMRFQSAR/QSPR

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Area of Science:

  • Environmental Chemistry
  • Computational Chemistry
  • Toxicology

Background:

  • Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) models require high-quality data and robust methodologies for reliable predictions.
  • Publicly available databases offer vast chemical information but necessitate rigorous curation for effective modeling.
  • Regulatory applications demand validated and transparent QSAR/QSPR models.

Purpose of the Study:

  • To develop robust QSAR/QSPR models for chemical properties of environmental significance, suitable for regulatory use.
  • To curate and standardize data from the PHYSPROP database for improved model performance.
  • To ensure developed models adhere to the Organization for Economic Cooperation and Development (OECD) principles for QSAR.

Main Methods:

  • Utilized curated data from the PHYSPROP database for 13 physicochemical and environmental fate properties.
  • Employed an automated workflow for data curation and chemical structure standardization.
  • Developed models using a weighted k-nearest neighbor approach with genetic algorithms for descriptor selection (PaDEL software), adhering to OECD QSAR principles.

Main Results:

  • Achieved high model performance with cross-validation Q² averaging 0.86 (range 0.72-0.95) and test set R² averaging 0.82 (range 0.71-0.96).
  • Models were validated for OECD compliance by the European Commission's Joint Research Centre.
  • The developed models are available as the open-source OPEn structure-activity/property Relationship App (OPERA).

Conclusions:

  • The OPERA application provides reliable and accessible QSAR/QSPR models for environmental endpoints.
  • OPERA models have been successfully applied to predict properties for over 750,000 chemicals, contributing data to the EPA's CompTox Chemistry Dashboard.
  • These freely available models support regulatory decision-making and chemical safety assessments.