Quantitative Structure Use Relationship (QSUR) v1 predictions for DSSTox
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https://zenodo.org/doi/10.5281/zenodo.15483576
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Overview
EPA's Quantitative Structure-Use Relationship (QSUR) models predict a chemicals potential functional uses (technical roles) from its structure. These models were published in Phillips et al (2017). The models from this publication are currently available on GitHub (https://github.com/HumanExposure/qsur). This version provides predictions for a November 2024 snapshot of EPA's Distributed Structure-Searchable Toxicity (DSSTox) database.
Data Dictionary
This data file only contains predictions that are within the domain of applicability for the QSUR model. More information on how the domain is determined is in Phillips et al. 2017.
Fields
dtxsid [string]: DSSTox Substance Identifier for a chemical in DSSTox
harmonized_functional_use [string]: specific groupings of functional uses that were reported by sources; more information on these uses is in Phillips et. al. 2017
probablility [float]: a value between 0 and 1; the predicted likelihood of a chemical being able to provide a functional use
Data Versioning
CalVer Scheme: YYYY.0M.0D
提供机构：
Zenodo
创建时间：
2025-05-21
