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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Currently viewing:

Administrative data

Endpoint:
skin sensitisation: in vivo (non-LLNA)
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Predicted data
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for "Skin Sensitisation" read across evaluation for 561-41-1
Author:
Sustainability Support Services (Europe) AB
Year:
2012
Bibliographic source:
QSAR Toolbox Version 2.3

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: estimated data
GLP compliance:
not specified
Type of study:
patch test

Test material

Constituent 1
Chemical structure
Reference substance name:
4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol
EC Number:
209-218-2
EC Name:
4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol
Cas Number:
561-41-1
Molecular formula:
C24-H29-N3-O
IUPAC Name:
bis[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methanol
Details on test material:
SMILES:c1(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)ccc(NC)cc1

In vivo test system

Test animals

Species:
human
Strain:
not specified
Sex:
male/female

Study design: in vivo (non-LLNA)

Induction
Route:
epicutaneous, occlusive
Vehicle:
no data

Results and discussion

In vivo (non-LLNA)

Results
Clinical observations:
not sensetizing
Remarks on result:
other: Clinical observations: not sensetizing.

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: "Skin sensitisation"
Estimation method: Taking 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: c1(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)ccc(NC)cc1
Threshold=80%,
Dice(Atom pairs)

Domain logical expression index: "b"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.317

Domain logical expression index: "c"

Parametric boundary:The target chemical should have a value of log Kow which is <= 7.98

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Negative Criteria used for interpretation of results: EU
Conclusions:
Based on human values the skin sensetization of 4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol is estimated to be negative.
Executive summary:

Based on human values the skin sensetization of 4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol is estimated to be negative.