A major hurdle in using chemoinformatic systems is the lack of easily accessible data on substance identity including structures and composition e.g. constituents, impurities and additives as well as high quality, detailed endpoint data of chemical substances. This project is looking to implement the latest IT technology to allow the communication of a data rich IUCLID Database (IUCLID, 2013) with the Chemoinformatic system LRI AMBIT (CEFIC LRI, 2004, 2013) as a means of facilitating data exchange.
The project’s objectives are to:
1. Implement Web services allowing communication of IUCLID and AMBIT for all data elements important to support read-across and category formation within AMBIT.
2. Establish filters to select the most relevant and most reliable data to be accessed by AMBIT e.g. only data from key studies, only data with Klimisch code 1 or 2, and excluding data from UVCB substances that have no information on composition or structural identity, etc.
3. Enable AMBIT to handle substance IDs, including structures, composition of mono- and multi-constituent substances, and, in special cases of UVCBs, addressing constituents, impurities and additives in the way IUCLID is structured. This would help avoiding the disadvantages of other chemoinformatic systems where in some cases multi-constituent substances are erroneously linked to a single structure.
4. Add specific search functions to AMBIT:
a) to allow tracing of identified toxicants back to one or more substances in IUCLID;
b) to allow tracing of identified toxicants back to one or more company product(s) using a company product number integrated in AMBIT & IUCLID.
5. Improve methodologies and user interface in AMBIT to support the user in establishing a read-across or category formation strategy using the (filtered) data from IUCLID and to help assessing the results.
6. Improve the linking of other (high) quality databases & other chemoinformatic systems with AMBIT e.g. DEREK, METEOR, etc.
7. Analyse how the data in the ECHA REACH Dissemination Web site can be accessed from AMBIT to check whether data could be made available for read-across and category formation.
8. Ensure that AMBIT is compatible with the OpenTox Framework to allow flexible development using publicly available methodology instead of following proprietary approaches.
EEM9.3: Linking LRI AMBIT Chemoinformatic system with the IUCLID Substance database to Support Read-across of Substance endpoint data and Category formation by Dr. Volker Koch, Clariant, DE, Cefic-LRI Annual Workshop 2015