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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Toxicological information

Skin sensitisation

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Administrative data

Endpoint:
skin sensitisation, other
Remarks:
QSAR prediction on skin sensitisation
Type of information:
(Q)SAR
Adequacy of study:
supporting 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 adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
The OECD QSAR Toolbox v4.2 is a Quantitative Structure-Activity Relationship model that was developed by the Laboratory of Mathematical Chemistry (http://toolbox.oasis-lmc.org).

2. MODEL (incl. version number)
OECD QSAR Toolbox, version 4.2

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES codes for representative constituents of the test substance were used (see 'Test material information for details').

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL and APPLICABILITY DOMAIN
- Defined endpoint: The model was used to predict the skin sensitisation potential of the 6 main constituents of the test substance in the database:

[General mechanistic profilers]
Protein binding by OASIS
Protein binding by OECD
Protein binding potency
Protein binding potency Cys (DPRA 13%)
Protein binding potency Lys (DPRA 13%)

[Endpoint specific profilers]
Keratinocyte gene expression
Protein binding alerts for skin sensitization according to GHS
Protein binding alerts for skin sensitization by OASIS
Protein Binding Potency h-CLAT
Respiratory sensitisation

The profilers are described in detail in the OECD QSAR toolbox.

5. ADEQUACY OF THE RESULT
The results are considered in a weight-of-evidence approach together with other information to reach a conclusion regarding the skin sensitising potential of the test substance.

Data source

Reference
Title:
Unnamed
Year:
2019
Report date:
2019

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs
Deviations:
not applicable
Principles of method if other than guideline:
- Principle of test: The OECD QSAR Toolbox v4.2 is a Quantitative Structure-Activity Relationship model that was developed by the Laboratory of Mathematical Chemistry (http://toolbox.oasis-lmc.org). It contains several different databases with data on chemicals. The model was used to predict the skin sensitisation potential of the main constituents of the test substance the automated workflow process.
- Short description of test conditions: The SMILES code of the 6 main constituents of the test substance is compared with funtional groups known to be related to potential skin sensitising properties.
- Parameters analysed / observed: A QSAR prediction of the skin sensitisation potential of the main constituents of the test substance was performed. The presence of protein binding alerts that may indicate a skin sensitising potential is assessed.
GLP compliance:
no

Test material

Constituent 1
Reference substance name:
Fatty acids, soya, iso-Pr esters
EC Number:
305-857-7
EC Name:
Fatty acids, soya, iso-Pr esters
Cas Number:
95193-46-7
Molecular formula:
not applicable, the substance is UVCB
IUPAC Name:
propan-2-yl (9Z)-octadec-9-enoate; propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate; propan-2-yl hexadecanoate

Results and discussion

In vitro / in chemico

Results
Key result
Run / experiment:
other: Skin sensitisation prediction as structural alerts
Parameter:
other: QSAR prediction
Vehicle controls validity:
not applicable
Negative controls validity:
not applicable
Positive controls validity:
not applicable
Remarks on result:
no indication of skin sensitisation
Other effects / acceptance of results:
The skin sensitisation of the UVCB substance Fatty acids, soya, isopropyl esters (CAS no. 95193-46-7) was investigated by means of (Q)SAR profiling being a functionality of the OECD QSAR Toolbox v4.2. Six representative constituents of the UVCB substance were selected for evaluation. No structural alerts related to protein binding or skin sensitisation effects were identified by means of the relevant profilers present in the OECD QSAR Toolbox. The results support the absence of skin sensitisation effects for the evaluated substance.

Applicant's summary and conclusion

Interpretation of results:
study cannot be used for classification