ChemTunes·ToxGPS® is a unique cheminformatics platform and expert QC’ed database to store, manage, search, and retrieve chemical substances along with their in vitro and in vivo toxicity, safety evaluation and metabolism data designed to facilitate and support the safety and risk assessment process for chemical substances.

Features & Screenshots

ChemTunes database search and retrieval

ToxGPS predictions

Further workflows and features

Product Overview

ChemTunes offers an easy-to-use user interface to retrieve relevant information, combining chemistry and toxicity searches tailored to the needs of toxicologists working in the area of safety and risk assessment. ToxGPS® provides a reliable toxicity knowledgebase including workflows and predictions for a series of in vivo and in vitro human health and regulatory-relevant endpoints. The predictions are based on mechanistically-informed, probabilistic QSAR models and endpoint-specific structural knowledge (expert rules) which are combined to provide a weight-of-evidence prediction together with an estimate of the associated uncertainty. Nearest neighbors of the query compounds in the training sets are identified and linked to the experimental study data in the ChemTunes databases.

Retrieval Process

Hypothesis based
on chemical structure
and toxicity data

List of similar
structures with
repeated dose toxicity

Experimental study
details including
NO(A)EL/LO(A)EL values

Information on
assay, dose, findings,
incident rate,
significance, etc.

Available Prediction Endpoints, Profilers, and Estimators

Genetic toxicity
  • Bacterial reverse mutagenesis
  • In vitro chromosome aberration
  • In vivo micronucleus


  • Mouse tumorigenicity
  • Rat tumorigenicity


  • Pregnancy loss (rat, mouse, rabbit)
  • Cleft palate (rat, mouse, rabbit)
  • DART decision tree

Dermal toxicity

  • Skin irritation
  • Skin sensitization (hazard, potency)

Target organs

  • Liver toxicity and steatosis rules
  • Mitochondrial toxicity
  • Human DILI

Liver BioPath

  • Liver metabolism (phase I/II)
  • Skin metabolism


  • Skin permeability
  • Human intestinal absorption
  • Plasma protein binding
  • Blood brain barrier

Other endpoints

  • Acute toxicity (consumer products)
  • ToxCAST aggregated assays (TGF, ER/AR, etc.)

POD bounds estimation

  • NOAEL bounds
  • EC3 bounds

Learn More

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