| honda2023.data {httk} | R Documentation |
Measured Caco-2 Apical-Basal Permeability Data
Description
In vitro Caco-2 membrane permeabilities characterize how readily absobed/transported a chemical is. These measurements are all for the apical-to-basal Caco-2 orientation. These data were either measured by EPA or collected by other others, as indicated by the column 'Data Origin'.
Usage
honda2023.data
Format
An object of class data.frame with 634 rows and 5 columns.
Details
| Column Name | Description | Units |
| DTXSID | EPA's DSSTox Structure ID (https://comptox.epa.gov/dashboard) | |
| Pab | Apical-to-basal Caco-2 permeability | 10^-6 cm/s |
| Data Origin | The reference which collected/generated the measurement | |
| Test | Whether (1) or not (0) the data was withheld from model building to be used in the QSPR test set | |
| CAS | Chemical Abstracts Service Registry Number | |
References
Obringer C, Manwaring J, Goebel C, Hewitt NJ, Rothe H (2016). “Suitability of the in vitro Caco-2 assay to predict the oral absorption of aromatic amine hair dyes.” Toxicology in Vitro, 32, 1–7.
Lanevskij K, Didziapetris R (2019). “Physicochemical QSAR analysis of passive permeability across Caco-2 monolayers.” Journal of Pharmaceutical Sciences, 108(1), 78–86.
Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, others (2012). “ChEMBL: a large-scale bioactivity database for drug discovery.” Nucleic Acids Research, 40(D1), D1100–D1107.
Honda G, Kenyon EM, Davidson-Fritz SE, Dinallo R, El-Masri H, Korel-Bexell E, Li L, Paul-Friedman K, Pearce R, Sayre R, Strock C, Thomas R, Wetmore BA, Wambaugh JF (2023). “Impact of Gut Permeability on Estimation of Oral Bioavailability for Chemicals in Commerce and the Environment.” Unpublished.