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UL Cheminformatics Tool Kit

With a curated database of 70 million structures and 80,908 chemicals with 833,844 labeled hazard endpoints, our digital solution utilizes an advanced algorithm, machine learning, and analysis of millions of chemical combinations to predict chemical hazards.

Using Cheminformatics to predict hazard classifications for chemicals
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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.

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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.

Cheminformatics Hazard Endpoint

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 Prediction dashboard

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.

How Cheminformatics works

Visit our detailed guide of how to get started with Cheminformatics

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