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Diss Factsheets

Administrative data

Endpoint:
dermal absorption
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2012
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: No information available, whether the calculation model is valid for the substance under investigation
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2012

Materials and methods

Principles of method if other than guideline:
estimation of dermal absorption using IH SkinPerm based on physico-chemical properties

References:
ten Berge WF. (2009). A simple dermal absorption model: Derivation and application. Chemosphere 75, 1440-1445

Wilschut, A., ten Berge, W. F., Robinson, P. J., McKone, T. E. (1995) Estimating skin permeation. The Validation of five mathematical skin permeation models. Chemosphere 30, 1275-1296 http://home.planet.nl/~wtberge/qsarperm.html
GLP compliance:
no

Test material

Constituent 1
Reference substance name:
Hexadecyl dihydrogen phosphate, Dihexadecyl hydrogen phosphate, Octadecyl dihydrogen phosphate, Dioctadecyl hydrogen phosphate, Isododecyl dihydrogen phosphate, Isotridecyl dihydrogen phosphate
IUPAC Name:
Hexadecyl dihydrogen phosphate, Dihexadecyl hydrogen phosphate, Octadecyl dihydrogen phosphate, Dioctadecyl hydrogen phosphate, Isododecyl dihydrogen phosphate, Isotridecyl dihydrogen phosphate
Test material form:
not specified
Details on test material:
Hexadecyl dihydrogen phosphate:
- formula: C16H35O4P
- molecular weight: 322.45
- SMILES: C(CCCCCCCCCCCCCC)CO[P](O)(=O)O

Dihexadecyl hydrogen phosphate:
- formula: C32H67O4P
- molecular weight: 546.85
- SMILES: C(O[P](OCCCCCCCCCCCCCCCC)(O)=O)CCCCCCCCCCCCCCC

Octadecyl dihydrogen phosphate:
- formula: C18H39O4P
- molecular weight: 350.47
- SMILES: C(C)CCCCCCCCCCCCCCCCO[P](O)(=O)O

Dioctadecyl hydrogen phosphate:
- formula: C36H75O4P
- molecular weight: 602.97
- SMILES: C(O[P](OCCCCCCCCCCCCCCCCCC)(O)=O)CCCCCCCCCCCCCCCCC

Isododecyl dihydrogen phosphate:
- formula: C12H27O4P
- molecular weight: 266.32
- SMILES: C(O[P](=O)(O)O)CCCCCCCCC(C)C

Isotridecyl dihydrogen phosphate:
- formula: C13H29O4P
- molecular weight: 280.34
- SMILES: C(O[P](=O)(O)O)CCCCCCCCCC(C)C
Radiolabelling:
no

Test animals

Species:
other: not applicable
Strain:
other: not applicable
Sex:
not specified

Administration / exposure

Type of coverage:
other: not applicable
Vehicle:
unchanged (no vehicle)
Duration of exposure:
24 h
Doses:
1 mg/cm²
No. of animals per group:
not applicable
Control animals:
no

Results and discussion

Percutaneous absorption
Dose:
1 mg/cm²
Parameter:
percentage
Absorption:
< 5 %
Remarks on result:
other: 24 h
Conversion factor human vs. animal skin:
not applicable

Any other information on results incl. tables

Substance

Fraction absorbed

Maximum dermal absorption [mg/cm²/h]

Hexadecyl dihydrogenphosphate

0.3%

1.20E-04

Dihexadecylhydrogenphosphate

0.0%

5.20E-06

Octadecyl dihydrogenphosphate

0.1%

3.70E-05

Dioctadecyl hydrogenphosphate

0.2%

6.44E-05

Isododecyl dihydrogenphosphate

4.4%

1.82E-03

Isotridecyl dihydrogen phosphate

2.5%

1.04E-03

Applicant's summary and conclusion

Conclusions:
The dermal absorption of Phosphoric acid alkyl esters has been estimated to be <5% (calculation using the IH SkinPerm model).
Executive summary:

The dermal absorption of Phosphoric acid alkyl esters has been estimated by calculation using the IH SkinPerm model with the following parameters: instantaneous deposition, dose: 1mg/cm², start deposition: 0 hr, end time observation: 24 hr.

The physicochemical parameters (log Kow, vapour pressure and water solubility) have been estimated with EPI Suite 4.1 (KOWWIN v1.68, MPBPVP v1.43, v1.01 est).

 

The absorbed fractions have been estimated to be:

Hexadecyl dihydrogen phosphate:0.3%

Dihexadecyl hydrogen phosphate: 0.0%

Octadecyl dihydrogen phosphate: 0.1%

Dioctadecyl hydrogen phosphate: 0.2%

Isododecyl dihydrogen phosphate: 4.4%

Isotridecyl dihydrogen phosphate: 2.5%

 

Due to missing information about the applicability of the calculation model in respect to the substance under investigation the results should be treated with care.

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