Leveraging big data and revolutionary
advanced methodology

UL’s Cheminformatics Tool Kit is a computational toxicology Read Across Structure Activity Relationship (RASAR) software that quickly and accurately assesses chemicals for the Globally Harmonized System of Classification and Labeling (GHS) for hazard classification.

Leveraging a curated database of 70 million structures and 80,908 chemicals with 833,844 labeled hazard endpoints, this innovative software utilizes an advanced algorithm, machine learning, and analysis of millions of chemical combinations to predict chemical hazards similar to the reproducibility accuracy of animal testing.

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Cheminformatics Lookup

A rapid and accurate approach to meet your REACH compliance needs

This ground-breaking digital tool offers the best of both worlds: automated computational QSAR using one of the largest chemical toxicology databases available, combined with the reliability of read across.

The Cheminformatics Tool Kit works by building large networks of chemicals based on properties such as molecular structure and health endpoint interactions.

 


Cheminformatics 9 Hazard Endpoint Pictograms

Benefits

  • Predicts chemical hazards for 9 end-points: skin sensitization, acute dermal irritation, acute eye irritation, acute inhalation toxicity, acute oral toxicity, acute dermal toxicity, mutagenicity, acute aquatic toxicity, and chronic aquatic toxicity
  • Provides for greater user interaction, including the ability for the user to validate and edit the chemical structure upon input of CAS Number or SMILES code, and the ability to draw chemical structures within the interface as inputs.
  • Chemical hazard classifications derived by UL’s Cheminformatics Tool Kit can be exported directly from the software in a variety of ways, including multiple document formats, as well as csv (Excel), xml, and JSON data formats for import into a company’s internal operating systems.
  • The results include the structures, chemical names, CAS Numbers, and SMILES codes of the ten closest hazardous and non-hazardous structural analogs – valuable information that provides additional key insights and applications.

 


Cheminformatics Hazard Predictions 580

Generate chemical hazard classifications

UL’s Cheminformatics Tool Kit will enable manufacturers and formulators to efficiently and accurately assess the hazards of chemicals and create robust SDS’ and R-SDS’, labels, and relevant transportation, hygiene, and laboratory safety information.

 

MORE ABOUT HAZARD CLASSIFICATION USES

 


 

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Learn how UL’s Cheminformatics Tool Kit provides smarter QSAR through automation.

Related resources

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UL Cheminformatics Tool Kit Webinar


This webinar discusses how machine learning of toxicological big data for Read-Across Structural Activity Relationships (RASAR) can be used to develop chemical hazard data.

View Webinar

Acute Oral Toxicity Article

Analysis of Public Oral Toxicity Data from REACH Registrations 2008-2014


Acute oral toxicity data is a key component of classification and labeling as well as hazard assessment for industrial substances and is a requirement in diverse regulatory testing regimes.

Download Research Article

Skin Sensitization Article

Analysis of Publically Available Skin Sensitization Data from REACH Registrations 2008-2014


This analysis scopes the landscape of chemical skin sensitization, demonstrating the value of large public datasets for health hazard prediction.

Download Research Article

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