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Diss Factsheets

Administrative data

Endpoint:
skin irritation / corrosion, other
Remarks:
QSAR Toolbox gives a Qualitative prediction of skin irritation .
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
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.

Data source

Reference
Reference Type:
publication
Title:
QSAR toolbox version 2.3
Author:
Copyright 2012 Organisation for Economic Co-operation and Development & European Chemicals Agency
Year:
2012
Bibliographic source:
http://www.qsartoolbox.org/

Materials and methods

Test guideline
Guideline:
other: software program

Test material

Constituent 1
Chemical structure
Reference substance name:
N-(2-hydroxypropyl)benzenesulphonamide
EC Number:
252-512-0
EC Name:
N-(2-hydroxypropyl)benzenesulphonamide
Cas Number:
35325-02-1
Molecular formula:
C9H13NO3S
IUPAC Name:
N-(2-hydroxypropyl)benzenesulphonamide
Test material form:
liquid: viscous

Results and discussion

In vitro

Results
Irritation / corrosion parameter:
other: READ across
Remarks on result:
no indication of irritation

Any other information on results incl. tables

Prediction approach: Read across among category members Experimental values for the target substance (if any) were not used in prediction calculations

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

- descriptor: log Kow N-n(2-hydroxypropyl)benzenesulphonamide: 0.28 - 8 value(s) for 8 chemical(s)

- predicted value "skin irritation= negative" corresponds to "low" on the scale of "irritating and corrosive".

- uncertainty of prediction: Prediction confidence: P=1.26E-09 6 of 6 neighbours' data points have experimental value equal to prediction "Not irritating"

- 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 irritation  log kow  
 Target chemical No    0.280  
  Cat member No 1  not irritating  0.630  
 Cat member No 2    not irritating -0.650   
   Cat member No 3    not irritating -0.650   
   Cat member No 4    not irritating  -0.850  
  Cat member No 5    not corrosive  -2.02  
  Cat member No 6    not irritating  2.73  
  Cat member No 7    cat 1B corrosive  -2.38  
 Cat member No 8    not irritating  -5.00  

Applicant's summary and conclusion

Conclusions:
Interpretation of results :negative

The negative result of the skin irritation found with the model skin irritation with the QSARtoolbox.
Executive summary:

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