AMBIT2 is an open chemoinformatic system designed to support companies by facilitating chemical safety assessment. The AMBIT2 system consists of a database including more than 450.000 chemical structures and REACH dataset of 14.570 substances. It contributes to the safer use of chemicals and a reduction in testing and innovation cost by making it easier for companies to comply with regulations governing chemicals.
The AMBIT2 system consists of a database and functional modules allowing a variety of flexible searches and mining of the data stored in the database. The AMBIT database stores more than 450.000 chemical structures and their identifiers such as CAS, Einecs, Inchi numbers. It also contains non-confidential REACH dataset of 14570 substances which are from chemical industry and distributed by the European Chemicals Agency (ECHA). The data, which is quality assured and organized in searchable templates, offers unique features on chemicals information (structure, data, text). AMBIT2 supports manual upload of i6z files exported from the companies’ internal International Uniform Chemical Information Database (IUCLID) or semi-automatic import via IUCLID Web services. The chemical structures already contained in AMBIT are automatically linked to constituents/impurities/additives of the imported substances. Concurrently substance-associated high quality data such as physicochemical properties, fate and hazard information as well as detailed compositions will be provided.
Users can search and access a wide range of existing information and prediction about a chemical. This process makes the tool both unique and powerful, particularly for data-poor small and medium sized enterprises (SMEs).
Several in-silico prediction models (e.g. Toxtree) are integrated in AMBIT2. Molecular descriptors and structure alerts can be generated in AMBIT2. The import and export function is enhanced in AMBIT2, which allows communication with a variety of additional prediction models such as knowledge-based expert systems for toxicity and metabolism
AMBIT2 also supports read across and category formation of chemicals, which are indispensable techniques in the safety assessments of chemicals. Comprehensive assessment workflows are developed for read-across and category formation based on all the data available in AMBIT2. The assessment workflow facilitates the search for target and source structures, generating data matrices, gap filling and generating assessment reports with predefined formats automatically.
AMBIT2 main functions:
Search structures & Data
-exact, similar, substructure
-combined with data search
Retrieval and management of IUCLID6 substance data
-substance identification and composition
-Assigning structures to constituents, impurities …
-43 data endpoints
Read across/category formation
-Workflows facilitates search for target and source structures, generating data matrices, gap filling and generating assessment reports with predefined formats automatically
-Toxtree, Cramer rules, Protein binding etc.
Data analysis tools
-Regressions, clustering etc.
Data management & exchange
-flexible import/export of dataset
-manual upload of i6z files exported from IUCLID or semi-automatic import via IUCLID Web services.
How can users and companies learn how to use AMBIT2?
In September 2017, Cefic-LRI organised a hands-on training workshop to familiarize the experts with the AMBIT2 tool.
Please find the agenda for the training session on AMBIT2 here.