Registration Dossier
Registration Dossier
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EC number: 237-136-7 | CAS number: 13653-62-8
Basic toxicokinetics
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:
- 2 017
- 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:
- 2 003
- 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:
- 2 006
- 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
- 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
Constituent 1
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
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