Tetrahydrofurfuryl methacrylate

Dermal absorption

Administrative data

Endpoint:

dermal 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 valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

1. SOFTWARE
---

2. MODEL (incl. version number)
screening model according to Potts RO and Guy RH (1992). Predicting Skin Permeability. Pharm. Res. 9(5): 663-669.

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(=C)C(=O)OCC1CCCO1
molecular weight: 170.21 g/mol
log P: 1.35

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The physicochemical parameters of MW, Log P and saturated aqueous solubility have been used in the evaluation of 56 methacrylate compounds. An output of predicted steady-state flux has been calculated from modifications of the QSPeRs available for these compounds using the principles defined in the Potts and Guy prediction model.
The “Relative Dermal Absorption” potential assigned to the predicted skin flux for methacrylate data is an arbitrary estimation of skin penetration potential, and is not a regulatory or OECD approved classification. It is based on several hundred chemicals tested in the same human skin model at the Central Toxicology Laboratory and Dermal Technology Laboratory. This database includes a wide variety of pharmaceutical, agrochemical and industrial chemicals tested over a 20 year period. The dermal absorption potential of a particular chemical substance is placed into one of six categories based on its skin permeability coefficient or its predicted (or actual) absorption rate.

5. APPLICABILITY DOMAIN
The prediction model used in this investigation for a set of methacrylate chemicals is based on an established model (Potts and Guy, 1992), using data derived with human epidermal membranes.

6. ADEQUACY OF THE RESULT
If necessary, the prediction model and ranking of the methacrylate chemicals could be challenged using the INVEST (In Vitro Epidermal Screening Test), selecting a few at the high and low end of the ranking to determine the in vitro dermal penetration characteristics of specific chemicals in this series. This model is a rapid and costeffective screen using pig skin as a surrogate for human skin that has been used to rank examples from various chemical series. It is, of course, dependent on a suitable analytical method for the test chemical.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2013

Report date:

2012

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

The physicochemical parameters of MW, Log P and saturated aqueous solubility have been used in the evaluation of 56 methacrylate compounds. An output of predicted steady-state flux was calculated using the principles defined in the Potts and Guy prediction model. (Potts RO and Guy RH (1992). Predicting Skin Permeability. Pharm. Res. 9(5): 663- 669)

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Tetrahydrofurfuryl methacrylate

EC Number:

219-529-5

EC Name:

Tetrahydrofurfuryl methacrylate

Cas Number:

2455-24-5

Molecular formula:

C9H14O3

IUPAC Name:

(oxolan-2-yl)methyl 2-methylprop-2-enoate

Details on test material:

- Name of test material (as cited in study report): Tetrahydrofurfuryl methacrylate

Test animals

Details on test animals or test system and environmental conditions:

not applicable; in silico modelling

Administration / exposure

Type of coverage:

other: not applicable; in silico modelling

No. of animals per group:

not applicable; in silico modelling

Results and discussion

Absorption in different matrices:

predicted flux: 28.461 µg/cm²/h; the relative dermal absorption is moderate

Any other information on results incl. tables

Based on a molecular weight of 170.21 g/mol and a log Kow of 1.35, the predicted flux of THFMA is 28.461 µg/cm²/h; the relative dermal absorption is moderate.

Applicant's summary and conclusion

Conclusions:

The dermal absorption of THFMA is predicted to be moderate; the predicted flux is 28.461 µg/cm²/h.

Executive summary:

The dermal absorption (steady-state flux) of THFMA has been estimated by calculation using the principles defined in the Potts and Guy prediction model.

Based on a molecular weight of 170.21 g/mol and a log Kow of 1.35, the predicted flux of THFMA is 28.461 µg/cm²/h; the relative dermal absorption is moderate.

NOTE: Any of data in this dataset are disseminated by the European Union on a right-to-know basis and this is not a publication in the same sense as a book or an article in a journal. The right of ownership in any part of this information is reserved by the data owner(s). The use of this information for any other, e.g. commercial purpose is strictly reserved to the data owners and those persons or legal entities having paid the respective access fee for the intended purpose.