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Use of chemoinformatics tools- nuts and bolts; Challenges in their regulatory application
Citation:
Tier, G. Use of chemoinformatics tools- nuts and bolts; Challenges in their regulatory application. Cosmetics Europe workshop - Informing and supporting mechanisms for cosmetic chemical space – Driving clarity on needs for new approaches to safety assessment, Brussels, BELGIUM, June 02 - 03, 2015. https://doi.org/10.23645/epacomptox.5077795
Impact/Purpose:
Invited presentation given at an Cosmetics Europe expert workshop entitled "Informing and supporting mechanisms for cosmetic chemical space – Driving clarity on needs for new approaches to safety assessment" held in Brussels June 2-3, 2015.
Description:
Cheminformatics spans a continuum of components from data storage to uncovering new insights that are useful for different decision making contexts. It covers the input, retrieval of data, the manipulation and integration of data through to the visualisation and analysis to translate data into information and information to knowledge relevant for prioritisation, read-across or hazard and risk assessment purposes. There is a wealth of different cheminformatics resources that have been developed that can facilitate many of these different purposes. Some of the resources are publically available whereas others are commercial in nature. Some tools such as AIM, ChemIDplus, OECD Toolbox are helpful in identifying analogues with data for the purposes of developing chemical categories for subsequent read-across whereas others notably the expert system Derek Nexus or the OECD Toolbox are useful for evaluating analogues for specific endpoint read-across. Programs such as ToxPi have shown utility in integrating different sources of data together for prioritisation purposes. In contrast OASIS Pipeline has attempted to integrate various pieces of information related to the associated adverse outcome pathways (AOP) to enable a guided weight of evidence hazard assessment.To date such tools have been best configured to handle information related to discrete small organic chemicals rather than mixtures, polymers or inorganics. In addition the sorts of data that is searched, manipulated and analysed has typically been that related to physical chemistry and traditional (eco)toxicology endpoints. Many opportunities present themselves in terms of integrating novel test data such as HTS data with that from traditional approaches to infer new chemical insights or mapping known chemical information onto HTS data to better understand the chemical landscape but a number of challenges remain. This presentation will outline some of the chemoinformatics tools currently available and how and where they have been used for different applications. Further it will focus on some of the specific challenges related to the application of read-across approaches and practical strategies to address these.
URLs/Downloads:
DOI: Use of chemoinformatics tools- nuts and bolts; Challenges in their regulatory application
COSEU_CHEMINFORMATICS_PATLEWICZ_MAY2015.PDF (PDF, NA pp, 3606.982 KB, about PDF)