Propylidynetrimethyl trimethacrylate

Basic toxicokinetics

Administrative data

Endpoint:

basic toxicokinetics, other

Remarks:

G.I. human passive absorption

Type of information:

(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 compound in that environment.

Test material

Test material information

Constituent 1

Reference substance name:

Propylidynetrimethyl trimethacrylate

EC Number:

221-950-4

EC Name:

Propylidynetrimethyl trimethacrylate

Cas Number:

3290-92-4

Molecular formula:

C18H26O6

IUPAC Name:

2,2-bis[(methacryloyloxy)methyl]butyl methacrylate (non-preferred name)

Specific details on test material used for the study:

SMILE = C(=O)(C(=C)C)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C

Test animals

Species:

other: Human

Administration / exposure

Route of administration:

oral: unspecified

Results and discussion

Main ADME results

Main ADME results 1

Type:

absorption

Results:

Absorption from gastrointestinal tract for 1 mg dose: 100%

Main ADME results 2

Type:

absorption

Results:

Absorption from gastrointestinal tract for 1000 mg dose: 90%

Applicant's summary and conclusion

Conclusions:

According to the Danish QSAR database, the oral absorption of TMPTMA is between 100% and 95%.