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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
skin sensitisation, other
Remarks:
QSAR: profiling and read-across performed with the OECD QSAR Toolbox
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018-01-23
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:
please refer to 'Attached justification'

Data source

Reference
Reference Type:
other: QSAR model
Title:
Unnamed
Year:
2008

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: OECD QSAR Toolbox v4.1
- Model(s) used: Read-across on skin sensitisation (automated workflow), profiling
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

Test material

Constituent 1
Chemical structure
Reference substance name:
Hydroxytoluic acid
EC Number:
201-473-8
EC Name:
Hydroxytoluic acid
Cas Number:
83-40-9
Molecular formula:
C8H8O3
IUPAC Name:
hydroxytoluic acid

Results and discussion

In vivo (LLNA)

Results
Key result
Parameter:
other: QSAR
Remarks on result:
other: ambiguous
Remarks:
The in silico evaluation has ambiguous results. Although the profiling does not indicate skin sensitising potential, the read-across prediction was positive. The two analogues used for the read-across were negative in LLNA. However, one analogue was positive in GPMT. This is why the query substance was predicted to be positive, based on a worst-case approach.

Applicant's summary and conclusion

Interpretation of results:
study cannot be used for classification
Conclusions:
The results of the profiling provides weight-of-evidence, that Hydroxytoluic acid (CAS 83-40-9) is not skin sensitizing. The OECD QSAR Toolbox prediction was positive, but is not valid, since the target substance doesn’t lie within the applicability domain of the prediction. Besides, LLNA studies indicate, that both analogues are negative. This provides another weight-of-evidence, that Hydroxtoluic acid is not skin sensitizing.
Executive summary:

Skin sensitisation of Hydroxytoluic acid (CAS 83-40-9) was predicted using the OECD QSAR Toolbox v4.1. The read-across analysis was performed with two analogue substances. The results of the profiling provides weight-of-evidence, that Hydroxytoluic acid (CAS 83-40-9) is not skin sensitizing. The OECD QSAR Toolbox prediction was positive, but is not valid, since the target substance doesn’t lie within the applicability domain of the prediction. Besides, LLNA studies indicate, that both analogues are negative. This provides another weight-of-evidence, that Hydroxtoluic acid is not skin sensitizing.