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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Description of key information

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records
Reference
Endpoint:
skin sensitisation, other
Remarks:
QSAR Toolbox gives a Qualitative prediction of skin sensitization . The data used in the prediction is selected from the following database: skin sensitization database (Mouse lymph node assay)
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Acceptable , well documented software
Justification for type of information:
The QSAR Toolbox is a software intended to be used by governments, the chemical industry and other stakeholders to fill gaps in (eco-)toxicity data needed for assessing the hazards of chemicals. The Toolbox incorporates information and tools from various sources into a logical workflow.
Guideline:
other: REACH guidance on QSAR R6 May 2008
Guideline:
other: REACH chapter R 7A -endpoint specific guidance
Principles of method if other than guideline:
QSAR Toolbox gives a Qualitative prediction of skin sensitization .
The data used in the prediction is selected from the following database: skin sensitization database (Mouse lymph node assay)
Type of study:
other: QSAR /read across miodeled data
Species:
other: READ Across
Details on study design:
DEFINING THE ENDPOINTS
- Qualitative prediction of skin sensitisation
- endpoint quality and variability: the data are taken from: skin sensitization II ECETOC
- endpoint unit: dimensional
- endpoint variabel: skin sensitisation
- experimental protocol: in vitro skin sensitisation
DEFINING THE ALGORITHM
- type of model: categorical
- descriptor selection: expertise
- descriptors: log Kow
DESCRIPTION OF APPLICABILITY DOMAIN
Applicability domain
The target chemical FALLS within applicability domain.
REFERENTIAL BOUNDARY .
The target chemical should be classified as NO alerts found by Protein binding by OASIS v1.2
PARAMETRIC BOUNDARY
The target chemical should have a value of log Kow which is <=0.35
The target chemical should have a value of log Kow which is >=0.24
DEFINING GOODNESS OF FIT AND ROBUSTNESS
- chemicals of training set available in appendix
- statistics of goodness of fit: P=0.500
MECHANISTIC INTERPRETATION
- There has no alert being identified for the target in terms of Protein binding by OASIS v1.2.

Key result
Parameter:
EC3
Remarks on result:
no indication of skin sensitisation based on QSAR/QSPR prediction

Prediction approach: read across among category members. Only chemicals having experimental data are listed in the category.

- calculationn approach: Taking highest mode value from the 5 nearest neighbours

- descriptor: log Kow N-n-(2-hydroxypropyl)benzenesulphoneamide :0.28

- 211 value(s) for 211 chemical(s)

- predicted value "skin sensitization= negative" corresponds to on the scale of "negative, on the scale negative and positive".

- uncertainty of prediction: Prediction confidence: P=0.500 of56 neighbours' data points have experimental value equal to prediction "Negative"

- The target chemical is classified as sulfone and arene by Organicfunctional groups. There has no alert being identified for the target in terms of Protein binding by OASIS v1.2

   

Endpoint

 

descriptor

 

Chemical name

   

skin Sensitisation II ECETOC

 Log Kow  
 

Target Chemical

   0.28  
 Cat member nr 1  Negative  0.28  Isopropanol
  Cat member nr 2  Positive  0.24  

m-aminophenol

  Cat member nr 3   Positive  0.338  

4(propane-1,3diylbis(oxy)bisbenzene-1,3 diamine tetrahydrochloride

  Cat member nr 4  Negatieve  0.350  

1,6-diaminohexane

  Cat member nr 5  Positive  0.210  

4-((2hydroxyethyl)amino)3-nitrophenol

  Cat member nr 6   Negative

0.350

 

Reaction mass of 7-azatridecane-1,13-diamine and hexamethylenediamine

  Cat member nr 7   Positive  0.370  

2-methyl-5-(n-beta-hydroxyethylamino)phenol

  Cat member nr 8   Positive  0.373  

5-diamino2,6 dimethoxypyridine dihydrochloride

  Cat member nr 9   Positive  0.380  

2-hydroxy-cyclohepta-2,4,6,trienonetropolone

  Cat member nr 10   Positive  0.160  

2,5-diaminotoluene

Conclusions:
Interpretation of results (migrated information):negative

The negative result of the skin sensitisation found with the model “Skin sentisisation with the QSARtoolbox, in addition to the negative result found by experiments (LLNA), is adequate for a regular conclusion.
Executive summary:

QSAR toolbox was applied for the endpoint of skin sensitisation,. This information, will give the necessary information for the UICLID file, so no other tests will be acquired.

Endpoint conclusion
Endpoint conclusion:
adverse effect observed (sensitising)
Additional information:

A key study for skin sensitisation was contucted with N-n-(2 -hydroxypropyl)benzenesulphonamide. The QSAR toolbox was applied for the endpoint of skin sensitisation, The result of the prediction made by QSAR toolbox for skin sensitisation is negative. (Not skin sensitisizer)

Justification for classification or non-classification

Based on these results and according to the EC criteria for classification and labelling requirements for dangerous substances and preparations (Guidelines in Commission Directive 93/21/EEC) and CLP regulation (EC No. 1272/2008 of 16 December 2008) , N-n-(2 -hydroxypropyl)benzenesulponamide does not have to be classified and has no obligatory labelling requirement for sensitation by skin contact.