13 datasets found
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Federal
The Tox21 10K Compound Library: Part 1 - Collaborative chemistry advancing toxicology
U.S. Environmental Protection Agency —
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).... -
Federal
Evaluation of quantitative structure property relationship algorithms for predicting plasma protein binding in humans-UW-QSPR-Supplementary data
U.S. Environmental Protection Agency —
Observed fup data obtained from the literature; SMILES structures obtained from Pubchem SDF files. This dataset is associated with the following publication: Yun,... -
Federal
Transparency in Modeling through Careful Application of OECD’s QSAR/QSPR Principles via a Curated Water Solubility Data Set
U.S. Environmental Protection Agency —
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... -
Federal
The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry
U.S. Environmental Protection Agency —
Data and code for "Mohammed Taha, H., Aalizadeh, R., Alygizakis, N. et al. The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide... -
Federal
Development of the InTelligence And Machine LEarning (TAME) Toolkit for Introductory Data Science, Chemical-Biological Analyses, Predictive Modeling, and Database Mining for Environmental Health Research
U.S. Environmental Protection Agency —
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-... -
Federal
Sustainable Chemistry Expert Framework Source Code
U.S. Environmental Protection Agency —
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... -
Federal
Reported photolysis products (DB-J-ENV and DB-EFSA-ENV)
U.S. Environmental Protection Agency —
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... -
Federal
Wikipedia on the CompTox Chemicals Dashboard: Connecting Resources to Enrich Public Chemical Data
U.S. Environmental Protection Agency —
Spreadsheet summaries of identifier availability and correctness in Wikipedia - Tabular summaries of identifier availability and correctness in Wikipedia; summary... -
Federal
Compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs
U.S. Environmental Protection Agency —
The dataset consists of compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs. The properties included in this... -
Federal
Hydrolysis Rate Data and Activation Energy Values (Supporting Information for doi 10.1021/acs.est.6b05412)
U.S. Environmental Protection Agency —
This dataset consists of rate constants, half-lives and activation energy values for hydrolysis of organic chemicals compiled from journal publications and regulatory... -
Federal
A Multiple Linear Regression Approach to the Estimation of Carboxylic Acid Ester and Lactone Alkaline Hydrolysis Rate Constants
U.S. Environmental Protection Agency —
The dataset contains identifying information (name, SMILES string), measured hydrolysis rate constants, and calculated molecular descriptors for 223 carboxylic acid... -
Federal
A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula
U.S. Environmental Protection Agency —
Dataset for "Gaines LGT, Sinclair G, Williams AJ. A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula.... -
Federal
Parent phototransformation and product formation rates from internal and external evaluation datasets
U.S. Environmental Protection Agency —
Tables S1 and S2 provide photolysis transformation rate data compiled from the scientific literature and EFSA reports, respectively. Table S3 provides rank...
13 datasets found