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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
Remarks:
in vivo
Type of information:
migrated information: read-across based on grouping of substances (category approach)
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)

Data source

Reference
Reference Type:
other: QSAR Toolbox prediction
Title:
Unnamed
Year:
2016
Report date:
2016

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: QSAR Toolbox prediction based on read-across - Delayed dermal sensitization study using the guinea pig maximization test described by B. Magnusson and A.M. Kligman (J. Invt. Derm. 1969, 52:268-276
Deviations:
no
GLP compliance:
not specified
Type of study:
other: QSAR Toolbox prediction based on read-across - Delayed dermal sensitization study using the guinea pig maximization test described by B. Magnusson and A.M. Kligman (J. Invt. Derm. 1969, 52:268-276

Test material

Constituent 1
Chemical structure
Reference substance name:
Sodium 3-(4-methyl-2-nitrophenoxy)propanesulphonate
EC Number:
279-282-4
EC Name:
Sodium 3-(4-methyl-2-nitrophenoxy)propanesulphonate
Cas Number:
79817-52-0
Molecular formula:
C10H13NO6S.Na
IUPAC Name:
sodium 3-(4-methyl-2-nitrophenoxy)propane-1-sulfonate
Details on test material:
SMILES:Cc1ccc(OCCCS(=O)(=O)O{-}.[Na]{+})c(N(=O)=O)c1

Results and discussion

In vivo (non-LLNA)

Results
Key result
Reading:
other: negative, Prediction confidence is measured by the p-value = 0.500 (no confidence)
Remarks on result:
other: QSAR Toolbox prediction based on read-across

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: EC3,"Skin Sensitisation","S W A N"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

("a" and ("b" and "c" )  )

Domain logical expression index: "a"

Similarity boundary:Target: Cc1ccc(OCCCS(=O)(=O)O{-}.[Na]{+})c(N(=O)=O)c1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "b"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.4

Domain logical expression index: "c"

Parametric boundary:The target chemical should have a value of log Kow which is <= -1.53

Applicant's summary and conclusion

Interpretation of results:
other: Negative
Remarks:
Prediction confidence is measured by the p-value = 0.500 (no confidence)
Conclusions:
Based on the analysis of OECD QSAR toolbox, the substance is not sensitising.