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Toxicological information

Basic toxicokinetics

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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