Search datasets
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Supporting information for "Prioritizing Chemical Candidates from Non-targeted Analysis Using Metadata, Spectral Similarity, and Hazard Scoring within INTERPRET NTA"
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Table S1: Tox21 IDs mapped to NCGC IDs, PubChem IDs, and DSSTox IDs, and indicating NCATS, NTP and EPA partner library associations (date stamped February 24, 2020). Table S2: DSSTox TOX21SL list...
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This dataset consists of rate constants, half-lives and activation energy values for hydrolysis of organic chemicals compiled from journal publications and regulatory reports. The dataset was...
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Link to Github repository containing the source code that can be used to build the Sustainable Chemistry Expert Framework tool. This dataset is associated with the following...
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The original contributions presented in the study are included in the article and online through the TAME Toolkit, available at: https://uncsrp.github.io/Data-Analysis-Training-Modules/, with...
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The dataset consists of compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs. The properties included in this dataset are the octanol-water...
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The dataset contains identifying information (name, SMILES string), measured hydrolysis rate constants, and calculated molecular descriptors for 223 carboxylic acid esters and 108 lactones. The...
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Observed fup data obtained from the literature; SMILES structures obtained from Pubchem SDF files. This dataset is associated with the following publication: Yun, Y.E., R. Tornero-Velez, T....
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Dataset for "Gaines LGT, Sinclair G, Williams AJ. A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula. Integr Environ Assess Manag....
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The dataset file contains a list of parent compound names and standardized SMILES strings for both the parent compounds and reported transformation products. The data in the DB-J-ENV tab was...
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- Spreadsheet summaries of identifier availability and correctness in Wikipedia - Tabular summaries of identifier availability and correctness in Wikipedia; summary statistics of drugboxes and...
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Data and code for "Mohammed Taha, H., Aalizadeh, R., Alygizakis, N. et al. The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in...
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Figures, Tables, and QRMF for "Charles N. Lowe, Nathaniel Charest, Christian Ramsland, Daniel T. Chang, Todd M. Martin, and Antony J. Williams Chemical Research in Toxicology 2023 36 (3),...
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Tables S1 and S2 provide photolysis transformation rate data compiled from the scientific literature and EFSA reports, respectively. Table S3 provides rank assignments for each transformation...
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