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'. Anywhere that the values is reported by three numbers separated by a comma (this also happens for plasma protein binding) the three values are: median, lower 95 percent confidence intervals, upper 95 percent confidence interval. Unless you are doing monte carlo work it makes sense to ignore the second and third values.

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. doi:10.1016/j.tiv.2015.11.007.

Lanevskij K, Didziapetris R (2019). “Physicochemical QSAR analysis of passive permeability across Caco-2 monolayers.” Journal of Pharmaceutical Sciences, 108(1), 78–86. doi:10.1016/j.xphs.2018.10.006.

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. doi:10.1093/nar/gkr777.

Honda GS, Kenyon EM, Davidson-Fritz S, Dinallo R, El Masri H, Korol-Bexell E, Li L, Angus D, Pearce RG, Sayre RR, others (2025). “Impact of gut permeability on estimation of oral bioavailability for chemicals in commerce and the environment.” ALTEX-Alternatives to animal experimentation, 42(1), 56–74. doi:10.14573/altex.2403271.


[Package httk version 2.7.0 Index]