3,3'-[butane-1,4-diylbis(oxy)]bispropanamine

Endpoint summary

Description of key information

A QSAR prediction has been conducted for skin sensitization with OASIS TIMES. The substance fulfils the general properties requirements for the parameter and the structural fragment domain and is in the interpolation structural space. The predicted value for the substance is 'Weak Sensizizer' based on Schiff base formation with aldehydes and the active alert Aldehydes.

Due to the classification for Skin Corrosivity no further testing has been conducted.

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation: in chemico

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE : OASIS TIMES v2.27.19.13

2. MODEL (incl. version number) : Skin sensitization with autoxidation, v. 21.26

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : NCCCOCCCCOCCCN

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Skin sensitization
- Unambiguous algorithm: Skin sensitization with autoxidation
- Defined domain of applicability: The LMC stepwise approach was used to define the applicability domain. It contains two layers: General properties requirements (log Kow, MW) and Structural domain (Atom Centered Fragments (ACFs)).
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Sensitivity = (predicted positive / observed positive) = 78 %
Specificity = (predicted negative / observed negative) = 77 %
Concordance = (correct predicted positive and negative chemicals in respect to all training set chemicals) = 78 %
- Mechanistic interpretation: The chemical fulfils the general properties requirements.

5. APPLICABILITY DOMAIN
- Structural and mechanistic domains:
Parameter domain: The chemical fulfils the general properties requirements.
Structural fragments domain: The chemical is in the interpolation structural space.
- Similarity with analogues in the training set: List of chemicals from local training sets are available in Appendix 4 of QPRF.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Version / remarks:

May / July 2008

Principles of method if other than guideline:

- Software tool(s) used including version: OASIS TIMES v2.27.19.13
- Model(s) used: Skin sensitization with autoxidation v. 21.26
- Model description: see field 'Justification for non-standard information'
- Justification of QSAR prediction: see field 'Justification for type of information'

GLP compliance:

no

Key result

Remarks on result:

positive indication of skin sensitisation

Predicted value: Weak sensitizer

Concomitant predictions:

Transformation = Schiff base formation with aldehydes

Active alert = Aldehydes

Transformation performance = High, >= 60 % (n >= 5)

Alert performance = High, >= 60 % (n >= 5)

Vapour pressure, Pa = 0.057

Active is = Metabolite

Active model is = Skin Model Aldehydes

# activ transform = 76 (reduced activity)

Amount/Aduct/mol = 0.1869

Conclusions:

Based on the OASIS TIMES prediction the test substance is a weak sensitizer.

Endpoint conclusion

Endpoint conclusion:

adverse effect observed (sensitising)

Additional information:

QSAR Prediction (OASIS TIMES)

Predicted value: Weak sensitizer

Concomitant predictions:

Transformation = Schiff base formation with aldehydes

Active alert = Aldehydes

Transformation performance = High, >= 60 % (n >= 5)

Alert performance = High, >= 60 % (n >= 5)

Vapour pressure, Pa = 0.057

Active is = Metabolite

Active model is = Skin Model Aldehydes

# activ transform = 76 (reduced activity)

Amount/Aduct/mol = 0.1869

Butandiol-di(aminopropyl)-ether is classified as corrosive to skin. Hence, it is not required to perform a test analyzing the potential of the test substance to induce skin sensitization. However, many linear chain substances with amino groups on the alpha and omega carbon are known skin sensitizers. Examples are ethylenediamine (CAS 107-15-3), diethylenetriamine (CAS 111-40-0), tetraethylenepentamine (CAS 112-57-2) and pentaethylenehexamine (CAS 4067-16-7).Thus, skin sensitization is also expected for Butandiol-di(aminopropyl)-ether.

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information:

There are no data available indicating a respiratory sensitisation potential.

Justification for classification or non-classification

The resgistered substance is classified for skin corrosivity. Thus, in accordance with column 2 of REACH Annex VII, a sensitisation study does not need to be conducted. However, based on the structural alert for skin sensitisation, the registered susbstance is classified and labelled as skin sensitiser, category 1, H317 according to Regulation 1272/2008/EC (CLP).