ChemTunes·ToxGPS®
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
Combined chemistry, regulatory, and toxicity search (hypothesis-driven search)
Search result set (hit list) providing high-level data and summary information
Detailed experimental toxicity study information and meta data
Treatment and dose groups and effects table including comments (if available)
Combined chemistry, regulatory, and toxicity search (hypothesis-driven search)
Search result set (hit list) providing high-level data and summary information
Detailed experimental toxicity study information and meta data
Treatment and dose groups and effects table including comments (if available)
ToxGPS predictions
Prediction result with global and local models, and matching structural (chemotype) alerts
Prediction result with global and local models, alerts, and nearest neighbors
Prediction result with global and local models, and matching structural (chemotype) alerts
Prediction result with global and local models, alerts, and nearest neighbors
Further workflows and features
Chemotype profilers supporting various category, grouping, and alert features
Compound comparison matrix (pairwise) with user-selectable properties and similarity metrices
Skyline plots for molecular and physicochemical property similarity assessment
TTC assessment including COC and chemical domain filters and different Cramer schemes
Read-Across assessment tables with integrated WOE approach and templates for various toxicity endpoints
Chemotype profilers supporting various category, grouping, and alert features
Compound comparison matrix (pairwise) with user-selectable properties and similarity metrices
Skyline plots for molecular and physicochemical property similarity assessment
TTC assessment including COC and chemical domain filters and different Cramer schemes
Read-Across assessment tables with integrated WOE approach and templates for various toxicity endpoints
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, Profilers, and Estimators
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)
- 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
Bioavailability
- 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
Additional Facts
Downloads & Support
System Requirements
References & Data Sources
Additional Facts
Key Facts of ChemTunes Databases
- Over 100,000 chemical compounds
- Over 120,000 toxicity studies across 128 endpoints
- Diverse chemical space and regulatory use types, including food-related substances, drugs, cosmetics, industrial chemicals, pesticides, and impurities
- 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, and 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
- Optionally integrated RepDose database from Fraunhofer ITEM
Key Facts of ToxGPS Workflows
- Toxicity predictions based on weight of evidence (WOE) approach for combined final outcome applying decision theory approach to minimize and assign uncertainties
- WOE-based, reliability-driven, and interactive Read-Across assessment tables for various toxicity endpoints assigning uncertainties to outcomes
- General and cosmetics non-cancer TTC assessment workflows using chemical domain filters and original, extended, and revised Cramer classification schemes
- Biological profiling using aggregated ToxCast assays
- Interactive chemotype profilers using various chemical category and grouping, metabolic, and toxicity alert features
- Export of chemical datasets, workflow results, and toxicity information in chemical file and Excel format
- Upload, storage, and application of chemical datasets and accompanying data provided by user
- Upload, storage, and application of toxicity data and information via Excel templates
Downloads & Support
Flyers and documents
System Requirements
System Requirements
- Linux (Ubuntu 22.04 LTS is recommended)
- 4 CPUs with 4 GB of RAM per CPU (8 CPUs with 8 GB of RAM per CPU are recommended)
- Note: Modern Intel 64bit x86-64 CPUs are required for ToxGPS®
- 256 GB of disk space (SSD type is recommended)
References & Data Sources
References
- Yang C, et al. Computational Toxicology Approaches at the US Food and Drug Administration. ATLA 2009, 37, 523-531 (DOI: 10.1177/026119290903700509).
- 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 (DOI: 10.14573/altex.2012.4.373).
- Cherkasov A, et al. QSAR Modeling: Where Have You Been? Where Are You Going To? J. Med. Chem. 2014, 57(12), 4977-5010 (DOI: 10.1021/jm4004285).
- Rathman JF, et al. Dempster-Shafer theory for combining in silico evidence and estimating uncertainty in chemical risk assessment. Comp. Tox. 2018, 6, 16-31 (DOI: 10.1016/j.comtox.2018.03.001).
- Yang C, et al. Do Similar Structures Have Similar No Observed Adverse Effect Level (NOAEL) Values? Exploring Chemoinformatics Approaches for Estimating NOAEL Bounds and Uncertainties. Chemical Research in Toxicology 2021, 34, 616-633 (DOI: 10.1021/acs.chemrestox.0c00429).
- Yang C, et al. The Role of a Molecular Informatics Platform to Support Next Generation Risk Assessment. Computational Toxicology 2023, 26, 100272 (DOI: 10.1016/j.comtox.2023.100272).
- Yang C, et al. High Throughput Read-Across for Screening a Large Inventory of Related Structures by Balancing Artificial Intelligence/Machine Learning and Human Knowledge. Chemical Research in Toxicology 2023, 36(7), 1081-1106 (DOI: 10.1021/acs.chemrestox.3c00062).
Data Sources
- ECHA, EFSA, US NTP, CPDB, US EPA IRIS and ToxRefDB, US FDA CDER and CFSAN, ILSI DevTox, SCCS/SCCP/SCCNFP, US CIR, ECETOC, HESS Japan, IUCLID-6, 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, IARC, CPDB, COSMOS and Munro database, etc.
ADME Data
- PBK data: PK/TK/TD data on food, drugs, pesticides
- Metabolites: ADMET data for metabolites of drugs and pesticides
- ADE: in vivo and in vitro oral and dermal absorption, and permeability
- Data sources: ECHA, IUCLID-6, SCCS, open literature, US FDA, EFSA opinions