α,α,α',α'-tetramethylxylene-α,α-diol

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

Reference

Reference 1

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 2

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 3

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 drug in that environment.

Test material

Test material information

Constituent 1

Reference substance name:

α,α,α',α'-tetramethyl-m-xylene-α,α'-diol

EC Number:

217-886-1

EC Name:

α,α,α',α'-tetramethyl-m-xylene-α,α'-diol

Cas Number:

1999-85-5

Molecular formula:

C12H18O2

IUPAC Name:

2,2'-(1,3-phenylene)dipropan-2-ol

Constituent 2

Reference substance name:

α,α,α',α'-tetramethyl-p-xylene-α,α'-diol

EC Number:

220-964-8

EC Name:

α,α,α',α'-tetramethyl-p-xylene-α,α'-diol

Cas Number:

2948-46-1

Molecular formula:

C12H18O2

IUPAC Name:

2,2'-(1,4-phenylene)dipropan-2-ol

Test material form:

solid

Test animals

Species:

other: Human

Results and discussion

Main ADME results

Main ADME results 1

Type:

absorption

Results:

Absorption from gastrointestinal tract for 1 mg dose: 95%

Main ADME results 2

Type:

absorption

Results:

Absorption from gastrointestinal tract for 1000 mg dose: 90%