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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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 Prediction
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 adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
QSAR Toolbox

2. MODEL (incl. version number)
QSAR Toolbox 4.1
Database version: 4.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS#: 104491-84-1 consisting of CAS#: 23119-35-9 and CAS#: 15114-15-5

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attached report

5. APPLICABILITY DOMAIN
see attached report

6. ADEQUACY OF THE RESULT
see attached report

Data source

Reference
Reference Type:
other: QSAR Prediction
Title:
Unnamed
Year:
2017
Report date:
2017

Materials and methods

Principles of method if other than guideline:
QSAR Prediction
Predicted endpoint: EC3, S M W N; No effect specified; No species specified; No duration specified; No guideline specified
Unit/scale: Skin sensitisation II (ECETOC)
Data gap filling method: Read-across analysis, executed via AW "Skin sensitization"
GLP compliance:
no
Justification for non-LLNA method:
QSAR Prediction

Test material

Constituent 1
Chemical structure
Reference substance name:
Reaction mass of 4,8-diamino-2-[4-(2-ethoxyethoxy)phenyl]-1,5-dihydroxy-9,10-anthraquinone and 4,8-diamino-2-(4-ethoxyphenyl)-1,5-dihydroxy-9,10-anthraquinone
EC Number:
600-569-0
Cas Number:
104491-84-1
Molecular formula:
C24H22N2O6 C22H18N2O5
IUPAC Name:
Reaction mass of 4,8-diamino-2-[4-(2-ethoxyethoxy)phenyl]-1,5-dihydroxy-9,10-anthraquinone and 4,8-diamino-2-(4-ethoxyphenyl)-1,5-dihydroxy-9,10-anthraquinone
Test material form:
solid: particulate/powder

Results and discussion

In vivo (LLNA)

Results
Key result
Remarks on result:
positive indication of skin sensitisation based on QSAR/QSPR prediction

Any other information on results incl. tables

Prediction summary CAS#: 23119-35-9

Predicted endpoint: EC3, S M W N; No effect specified; No species specified; No duration specified;

No guideline specified

Predicted value: Positive

Unit/scale: Skin sensitisation II (ECETOC)

Data gap filling method: Read-across analysis, executed via AW "Skin sensitization"

Calculation approach (OECD principle 2 - Unambiguous algorithm): takes the highest mode value

from the nearest 4 neighbours

Active descriptor: log Kow (calculated)

Data usage: Maximal value

Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction): The prediction is based on 4 values, 4 of them (100%) equal to predicted value

Prediction confidence is measured by the p-value: 0,0625

Prediction summary CAS#: 15114-15-5

Predicted endpoint: EC3, S M W N; No effect specified; No species specified; No duration specified;

No guideline specified

Predicted value: Positive

Unit/scale: Skin sensitisation II (ECETOC)

Data gap filling method: Read-across analysis, executed via AW "Skin sensitization"

Calculation approach (OECD principle 2 - Unambiguous algorithm): takes the highest mode value from the nearest 4 neighbours

Active descriptor: log Kow (calculated)

Data usage: Maximal value

Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction): The prediction is based on 4 values, 4 of them (100%) equal to predicted value

Prediction confidence is measured by the p-value: 0,0625

Applicant's summary and conclusion

Interpretation of results:
Category 1 (skin sensitising) based on GHS criteria
Conclusions:
Predicted value: Positive