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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Toxicological information

Basic toxicokinetics

Currently viewing:

Administrative data

Endpoint:
basic toxicokinetics, other
Remarks:
G.I. human passive absorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Data source

Referenceopen allclose all

Title:
Danish (Q)SAR Database
Author:
Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark
Year:
2017
Bibliographic source:
http://qsar.food.dtu.dk
Reference Type:
publication
Title:
Predicting passive intestinal absorption using a single parameter
Author:
Sanghvi T, Ni N, Mayersohn M, Yalkowsky SH
Year:
2003
Bibliographic source:
QSAR and Combinatorial Science, 22(2)2:247-257
Reference Type:
publication
Title:
A ‘Rule of Unity’ for Human Intestinal Absorption
Author:
Yalkowsky SH, Johnson JL, Sanghvi T, Machatha SG
Year:
2006
Bibliographic source:
Pharm Res.; 23(10):2475-81

Materials and methods

Objective of study:
absorption
Test guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Model to predict either high or low fraction absorbed for an orally administered, passively transported substance on the basis of a new absorption parameter. The model includes only two inputs: the octanol-water partition coefficient (Kow) and the dimensionless oversaturation number (OLumen). The latter is the ratio of the concentration of drug delivered to the gastro-intestinal (GI) fluid to the solubility of the compound in that environment.

Test material

Constituent 1
Chemical structure
Reference substance name:
(1-methylpropylidene)bis[tert-butyl] peroxide
EC Number:
237-136-7
EC Name:
(1-methylpropylidene)bis[tert-butyl] peroxide
Cas Number:
13653-62-8
Molecular formula:
C14H30O4
IUPAC Name:
2,2'-(butane-2,2-diyldidioxy)bis(2-methylbutane)
Details on test material:
SMILES (used for QSAR prediction): C(C)(C)(CC)OOC(C)(CC)OOC(C)(C)CC
Molecular Formula: C14 H30 O4
Molecular weight (g/mole): 262.39

Test animals

Species:
other: Human

Administration / exposure

Route of administration:
oral: unspecified

Results and discussion

Main ADME resultsopen allclose all
Type:
absorption
Results:
Absorption from gastrointestinal tract for 1 mg dose: 100%
Type:
absorption
Results:
Absorption from gastrointestinal tract for 1000 mg dose: 90%

Applicant's summary and conclusion