ChemTunes·ToxGPS
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
information
Experimental study
details including
NO(A)EL/LO(A)EL values
Information on
assay, dose, findings,
incident rate,
significance, etc.
Available Prediction Endpoints
Genetic toxicity
- Bacterial reverse mutagenesis
- In vitro chromosome aberration
- In vivo micronucleus
Carcinogenicity
- Mouse tumorigenicity
- Rat tumorigenicity
DART
- Pregnancy loss (rat, mouse, rabbit)
- Cleft palate (rat, mouse, rabbit)
Dermal Toxicity
- Skin irritation
- Skin sensitization (hazard, potency)
Hepatotoxicity
- Steatosis
- Mitochondiral toxicity
- Human DILI
Liver BioPath
- Metabolic reaction pathways
- Prioritized metabolites
Learn More
Key Facts
- Approximately 100,000 chemical compounds
- Over 32,000 toxicity studies and 70 endpoints
- Diverse chemical space and regulatory use types, including food-related substances, drugs, cosmetics, industrial chemicals and pesticides
- Endpoint-specific, comprehensive safety evaluation and risk assessment information
- Safety assessment including MoS, MoE, RfD, NOAEL, ADI, uncertainty factor, target site, critical effect, regulatory body, year
- Expert-assigned data reliability and quality scores
- Data mining capabilities to perform hypothesis-driven queries, e.g., combined search for chemical structure, toxicity endpoint and effect site
- Chemotype alerts (structure knowledge) including severity scores (odds ratios)
- Nearest neighbors of query compound including experimental study calls and link to ChemTunes Toxicity Database
- Weight of evidence for combined final outcome based on decision theory approach minimizing and assigning uncertainties of predictions
- ChemTunes database is now available with an optionally integrated version of the RepDose database from Fraunhofer ITEM (more info)
Documents
System Requirements
- Linux (Ubuntu 14.04/16.04 LTS or RedHat 6/7)
- Note: Intel CPU required for ToxGPS
- At least 10 GB of HDD space and 8 GB of RAM
References
- Cherkasov A, et al. QSAR Modeling: Where Have You Been? Where Are You Going To? J. Med. Chem. 2014, 57(12), 4977-5010.
- Leist M, Yang C, et al. Novel Technologies and an Overall Strategy to Allow Hazard Assessment and Risk Prediction of Chemicals, Cosmetics, and Drugs with Animal-Free Methods. Altex 2012, 29, 4/12, 373-388.
- Yang C, et al. Computational Toxicology Approaches at the US Food and Drug Administration. ATLA 2009, 37, 523-531.
- Rathman JF, et al. Uncertainty Estimation and Quantitative Combination-of-Evidence using Dempster-Shafer Theory. Comp. Tox. 2018, 6, 16-31.
Data Sources
- US NTP, CPDB, US EPA ToxRefDB, US FDA, ILSI DevTox, EFSA, SCCS/SCCP/SCCNFP, ECETOC, HESS, Substance Registration database (ECHA) and scientific literature
Toxicological Data Sources
- NTP, US EPA ToxRefDB, US FDA, EFSA, HESS Japan and REACH
- RepDose database from Fraunhofer ITEM (optional, more info)
Regulatory Data Sources
- US EPA IRIS, EFSA, SCCS/SCCP/SCCNFP, US FDA, JECFA/WHO, NITE Japan, COSMOS and Munro database