AMBIT is an open chemoinformatic system designed to support companies by facilitating chemical safety assessment. Developed by Cefic-LRI, the software has the contribution of the European Chemicals Agency (ECHA) through sharing non-confidential REACH data to industry.
The AMBIT system consists of a database including more than 450.000 chemical structures and REACH dataset of 14.570 substances, which access was given to Cefic-LRI. AMBIT 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. 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 AMBIT. Molecular descriptors and structure alerts can be generated in the tool. The import and export function is enhanced in AMBIT, which allows communication with a variety of additional prediction models such as knowledge-based expert systems for toxicity and metabolism.
AMBIT 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 AMBIT. The assessment workflow facilitates the search for target and source structures, generating data matrices, gap filling and generating assessment reports with predefined formats automatically.
Cefic-LRI AMBIT tool boasts an enhanced search functionality offering superior substance search requests formatted for all data export formats, including the REACH IUCLID format, which is practical for users. AMBIT is designed to enable the secure importation of external databases from several sources in an easy way.
The original AMBIT tool on which the upgrade is based, was developed earlier by Procter & Gamble and Idea Consult. The new revamped AMBIT tool has been developed by Clariant Corporate Product Stewardship – Global Toxicology & Ecotoxicology in a LRI-project context and in collaboration with IT programmer Idea Consult, under the LRI project name of EEM9.3-IC.
Building on the success of Cefic’s Long Range Research Initiative (LRI) AMBIT software tool, which has been accessed in 58 different countries across the world, the team behind this tool has launched AMBIT2. AMBIT2 contains updated REACH information as well as the European Food Safety Authority (EFSA) OpenFoodTox databases. It contains as well the VEGA predictive tool. Output will be available in IUCLID 6 format to be compatible with REACH 2018. Cefic-LRI keeps it up to date by upgrading regularly, including importing new databases/sources.
- 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, etc., 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.
- Prediction tools: 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.
Access to AMBIT
The AMBIT tool can be consulted online at http://cefic-lri.org/toolbox/ambit/.
Requests can be sent to email@example.com.
The tool is freely available to Cefic member companies and the whole public.
- September 11-14, 2017, Bratislava, Slovakia: EUROTOX 2017 (Poster)
- September 29, 2017, Brussels, Belgium: Hands-on Training Workshop at Cefic. More information here
- October 5-6, 2017, Brussels, Belgium: CAAT-EU Academy, a talk on “Use of in silico tools in chemical’s hazard assessment”
- October 19, 2017, Milano, Italy: LIFE COMBASE Workshop on in silico methods and biocides
- Welcome Introduction – Dr. Bruno Hubesch, Cefic
- Why is AMBIT2 good – Dr. Qiang Li, Clariant
- Ambit2 Project Overview – Nina Jeliazkova, Ideaconsult Ltd.
- IUCLID Substance Data – Nikolay Kochev Ideaconsult Ltd.
- Ambit Cheminformatics System – Nina Jeliazkova and Nikolay Kochev, Ideaconsult Ltd.
- Assessment Workflows for Read Across and Substance Category Formation – Dr. Qiang Li, Clariant
- AMBIT2 Demonstration – Dr. Qiang Li, Clariant
- Hands on AMBIT2 functionality – Dr. Qiang Li, Clariant
- Why AMBIT2 is good?
- AMBIT2 – Project Overview
- IUCLID Substance Data
- AMBIT2 Cheminformatics System
- Assessment Workflows
Poster presented in Seattle, August 2017: “Linking LRI AMBIT Chemoinformaticsystem with the IUCLID Substance database to Support Read-across of Substance endpoint data and Category formation”.