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Development of a Water Solubility Dataset to Establish Best Practices for Curating New Datasets for QSAR Modeling (Beilstein)
Citation:
Lowe, C., Chris Grulke, AND A. Williams. Development of a Water Solubility Dataset to Establish Best Practices for Curating New Datasets for QSAR Modeling (Beilstein). Belstein Open Science Symposium, Frankfurt, N/A, GERMANY, October 27 - 28, 2020. https://doi.org/10.23645/epacomptox.13138679
Impact/Purpose:
Poster presented to the Beilstein Open Science Symposium October 2020. There are numerous peer reviewed publications and public websites that contain experimental data that could be used to improve existing QSAR/QSPR models. Commonly these data are not available in an ideal form; often limited to PDF supplementary info files for publications (with names or CASRNs and no electronic structure formant). However, when aggregation of these data has been attempted curation has been necessary. The goal here is to 1) Provide a de facto dataset for water solubility data that can be used to build multiple models and eventually a consensus model, 2) Identify specific sets of chemicals that can improve existing models, 3) Curate these data to ensure chemical identifiers represent the same chemical structure, physicochemical property data has consistent units, etc. 4) Make these data available as downloadable data for use in QSAR/QSPR models and reuse in other databases.
Description:
Chemical safety decisions and management can be hindered by the lack of ready-access to the ever-expanding array of data, tools, and models that are relevant to the analyses. Even though many chemical safety resources are available, it may not be clear how the various sources of information might be combined in targeted, efficient workflows to address their specific questions. The current product, showcases the various databases, datastreams, features and web services within the Chemicals Dashboard to access publicly available information for various decision making workflows. This product provides regulatory scientists, students and researchers with the ability to effectively access and exploit the many different data streams available in the EPA’s CompTox Chemicals Dashboard to support different regulatory purposes and supports current Agency efforts to reduce mammal study requests by 30% by 2025, and completely eliminate all mammal study requests and funding by 2035.
URLs/Downloads:
DOI: Development of a Water Solubility Dataset to Establish Best Practices for Curating New Datasets for QSAR Modeling (Beilstein)
LOWE_WS_BOSS_FINAL.PDF (PDF, NA pp, 876.222 KB, about PDF)