N-(2-hydroxypropyl)benzenesulphonamide

Endpoint summary

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records

Reference

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.

Guideline:

other: software program

Irritation / corrosion parameter:

other: READ across

Remarks on result:

no indication of irritation

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

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.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Eye irritation

Link to relevant study records

Reference

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.

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

Species:

other: READ Across

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.

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

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

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)

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Respiratory irritation

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

A key study for skin and eye irritation was contucted with N-n-(2 -hydroxypropyl)benzenesulphonamide. The QSAR toolbox was applied for both endpoint ( skin and eye irritation). The result of the prediction made by QSAR toolbox for skin and eye irritation is negative. (Not irritating for skin ans eye)

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)benzenesulphonamide does not have to be classified and has no obligatory labelling requirement for skin and eye irritation.