N-(2-hydroxypropyl)benzenesulphonamide

Eye irritation

Administrative data

Endpoint:

eye irritation, other

Remarks:

QSAR Toolbox gives a Qualitative prediction of eye 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

Qualifier:

according to guideline

Guideline:

other: REACH quidance on QSAR's R6 May 2008

Principles of method if other than guideline:

QSAR Toolbox gives a Qualitative prediction of eye irritation.
The data are taken from the: -ECHA CHEM database . Toxicity of the target chemical (not irritating) is predicting from category members using read-across. category members are single chemicals and are selected besed on profile ofthe target chemical. Only chemicals having experimental data are listed in the category

Test material

Test material information

Constituent 1

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

Test animals / tissue source

Species:

other: READ Across

Test system

Details on study design:

DEFINING THE ENDPOINTS
- Qualitative prediction on eye irritation
- endpoint quality and variability: the data are taken from: ECHA CHEM
- endpoint unit: dimensional
- endpoint variabel: eye irritation
- experimental protocol: in vitro eye irritation

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 <=0.787
The target chemical should have a value of log Kow which is >=-6.03
DEFINING GOODNESS OF FIT AND ROBUSTNESS
- chemicals of training set available in appendix
- statistics of goodness of fit: P=2.60E-07
MECHANISTIC INTERPRETATION
- There has no alert being identified for the target in terms of Protein binding by OASIS v1.2.

Results and discussion

In vitro

Results

Irritation parameter:

other: READ across

Run / experiment:

n.a

Vehicle controls validity:

other: READ across

Negative controls validity:

other: READ across

Positive controls validity:

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: based on 5 values from 3 nearest neighbours compared by prediction descriptors. - descriptor: log Kow diphenyl sulphone: 0.28 - 5 value(s) for 3 chemical(s) - predicted value "eye irritation corrosion = negative" corresponds to "low" on the scale of "no irritant property, not irritating ,strong irritant ". - uncertainty of prediction: Prediction confidence: 100.0% 6 of 6 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 - category members: carbon vegetal cas 16291-96-6, chemically activated carbon, sodium 2 –(2-aminoethyl)amino)ethanesulphonate cas 34730-59-1

Applicant's summary and conclusion

Interpretation of results:

other: QSAR Toolbox gives a Qualitative prediction of eye irritation

Conclusions:

QSAR toolbox was applied for the endpoint of eye irritation and corrosion, This predction with the QSARtoolbox for the subsatnce N-n-(2 -hydroxypropyl)benzenesulphonamide is negative ( not irritating)

Executive summary:

QSAR toolbox was applied for the endpoint of eye irritation and corrosion, This predction with the QSARtoolbox for the subsatnce N-n-(2 -hydroxypropyl)benzenesulphonamide is negative ( not irritating)