| Title: | Collection of 3 Chemical Databases from Public Sources |
| Version: | 1.0.0 |
| Maintainer: | Irucka Embry <iembry@ecoccs.com> |
| Depends: | R (≥ 3.5.0) |
| Suggests: | data.table (≥ 1.10.2), install.load, spelling |
| Description: | Contains the Multi-Species Acute Toxicity Database (CAS & SMILES columns only) [United States (US) Department of Health and Human Services (DHHS) National Institutes of Health (NIH) National Cancer Institute (NCI), "Multi-Species Acute Toxicity Database", https://cactus.nci.nih.gov/download/acute-toxicity-db/] combined with the Toxic Substances Control Act (TSCA) Inventory [United States Environmental Protection Agency (US EPA), "Toxic Substances Control Act (TSCA) Chemical Substance Inventory", <https://www.epa.gov/tsca-inventory/how-access-tsca-inventory} and https://cdxapps.epa.gov/oms-substance-registry-services/substance-list-details/169] and the Agency for Toxic Substances and Disease Registry (ATSDR) Database [United States (US) Department of Health and Human Services (DHHS) Centers for Disease Control and Prevention (CDC)/Agency for Toxic Substances and Disease Registry (ATSDR), "Agency for Toxic Substances and Disease Registry (ATSDR) Database", https://cdxapps.epa.gov/oms-substance-registry-services/substance-list-details/105] in 2 data sets. One data set has a focus on the latter 2 databases and one data set focuses on the former database. Also contains the collection of chemical data from Wikipedia compiled in the US EPA CompTox Chemicals Dashboard [United States Environmental Protection Agency (US EPA) / Wikimedia Foundation, Inc. "CompTox Chemicals Dashboard v2.2.1", https://comptox.epa.gov/dashboard/chemical-lists/WIKIPEDIA]. |
| URL: | https://gitlab.com/iembry/chem.databases |
| BugReports: | https://gitlab.com/iembry/chem.databases/-/issues |
| License: | CC0 |
| Copyright: | This software is in the public domain because it contains mostly materials that originally came from the United States (US) Environmental Protection Agency (US EPA), the United States (US) Department of Health and Human Services (DHHS) Centers for Disease Control and Prevention (CDC)/ Agency for Toxic Substances and Disease Registry (ATSDR), or the United States (US) Department of Health and Human Services (DHHS) National Institutes of Health (NIH) National Cancer Institute (NCI). |
| Language: | en-US |
| Encoding: | UTF-8 |
| LazyData: | true |
| LazyDataCompression: | xz |
| RoxygenNote: | 7.2.3 |
| NeedsCompilation: | no |
| Packaged: | 2023-09-20 19:02:34 UTC; xbyri |
| Author: | Irucka Embry [aut, cre] |
| Repository: | CRAN |
| Date/Publication: | 2023-09-21 13:40:05 UTC |
chem.databases: Collection of 3 Chemical Databases
Description
chem.databases provides the Multi-Species Acute Toxicity Database (CAS & SMILES columns only) combined with the Toxic Substances Control Act (TSCA) Inventory and the Agency for Toxic Substances and Disease Registry (ATSDR) Database in 2 data sets. One data set has a focus on the latter 2 databases and one data set focuses on the former database. Also contains the collection of chemical data from Wikipedia compiled in the US EPA CompTox Chemicals Dashboard.
Author(s)
Maintainer: Irucka Embry iembry@ecoccs.com
See Also
Useful links:
Report bugs at https://gitlab.com/iembry/chem.databases/-/issues
Collection of ATSDR, NCI, and TSCA Chemical Databases Combined Focused on ATSDR and TSCA Data
Description
A table containing chemical data from 3 US federal agencies.
Usage
atsdr_tsca_ld50_a
Format
A data.table data frame with 69,557 rows and 4 variables:
itemCASChemical Abstracts Service (CAS) Registry Number itemSubstance NamePreferred Chemical Substance Name itemRegistry NameRegistry Chemical Name itemSMILESSimplified Molecular-Input Line-Entry System (SMILES) Chemical Structural Notation
Source
United States (US) Department of Health and Human Services (DHHS) Centers for Disease Control and Prevention (CDC)/Agency for Toxic Substances and Disease Registry (ATSDR), "Agency for Toxic Substances and Disease Registry (ATSDR) Database", https://cdxapps.epa.gov/oms-substance-registry-services/substance-list-details/105.
United States (US) Department of Health and Human Services (DHHS) National Institutes of Health (NIH) National Cancer Institute (NCI), "Multi-Species Acute Toxicity Database", https://cactus.nci.nih.gov/download/acute-toxicity-db/.
United States Environmental Protection Agency (US EPA), "Toxic Substances Control Act (TSCA) Chemical Substance Inventory", https://www.epa.gov/tsca-inventory/how-access-tsca-inventory and https://cdxapps.epa.gov/oms-substance-registry-services/substance-list-details/169.
Collection of ATSDR, NCI, and TSCA Chemical Databases Combined Focused on NCI Data
Description
A table containing chemical data from 3 US federal agencies.
Usage
atsdr_tsca_ld50_b
Format
A data.table data frame with 80,081 rows and 4 variables:
itemCASChemical Abstracts Service (CAS) Registry Number itemSubstance NamePreferred Chemical Substance Name itemRegistry NameRegistry Chemical Name itemSMILESSimplified Molecular-Input Line-Entry System (SMILES) Chemical Structural Notation
Source
United States (US) Department of Health and Human Services (DHHS) Centers for Disease Control and Prevention (CDC)/Agency for Toxic Substances and Disease Registry (ATSDR), "Agency for Toxic Substances and Disease Registry (ATSDR) Database", https://cdxapps.epa.gov/oms-substance-registry-services/substance-list-details/105.
United States (US) Department of Health and Human Services (DHHS) National Institutes of Health (NIH) National Cancer Institute (NCI), "Multi-Species Acute Toxicity Database", https://cactus.nci.nih.gov/download/acute-toxicity-db/.
United States Environmental Protection Agency (US EPA), "Toxic Substances Control Act (TSCA) Chemical Substance Inventory", https://www.epa.gov/tsca-inventory/how-access-tsca-inventory and https://cdxapps.epa.gov/oms-substance-registry-services/substance-list-details/169.
CompTox Chemicals Dashboard From Wikipedia
Description
A table containing chemical data from the CompTox Chemicals Dashboard which is derived from various Wikipedia pages.
Usage
chem_wiki
Format
A data.table data frame with 19,239 rows and 9 variables:
itemCASChemical Abstracts Service (CAS) Registry Number itemSubstance NamePreferred Chemical Substance Name itemIUPAC NameIUPAC Chemical Name itemMolecular FormulaChemical Molecular Formula itemSMILESSimplified Molecular-Input Line-Entry System (SMILES) Chemical Structural Notation itemInChIInternational Chemical Identifier (InChI) Chemical Structural Notation itemInChIKeyHashed Version of the InChI itemAverage MassAverage Chemical Molecular Mass itemMonoisotopic MassSingle Chemical Isotope Mass
Source
United States Environmental Protection Agency (US EPA) / Wikimedia Foundation, Inc. "CompTox Chemicals Dashboard v2.2.1", https://comptox.epa.gov/dashboard/chemical-lists/WIKIPEDIA.