Registration Dossier
Registration Dossier
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EC number: 273-489-3 | CAS number: 68987-29-1
Dermal absorption
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:
- 2 012
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
- 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
Constituent 1
- 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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