Registration Dossier

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:
Diisopropylbenzene hydroperoxide
EC Number:
247-988-1
EC Name:
Diisopropylbenzene hydroperoxide
Cas Number:
26762-93-6
Molecular formula:
C12H18O2
IUPAC Name:
reaction mass of 1-(3-isopropylphenyl)-1-methylethyl hydroperoxide and 1-(4-isopropylphenyl)-1-methylethyl hydroperoxide
Test material form:
liquid
Details on test material:
SMILES : [*]OO.[*]C(C)C.CC(C)c1ccccc1
Molecular formula: C12H18O2
Molecular Weight: 196.288
Specific details on test material used for the study:
SMILES (used for QSAR prediction): c1(C(C)C)c(C(C)C)cccc1

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: 95%

Applicant's summary and conclusion