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

Skin sensitisation

Administrative data

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.

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2019

Materials and methods

Test guideline

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

Test material

Test material information

Constituent 1

Reference substance name:

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

EC Number:

230-745-9

EC Name:

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

Cas Number:

7300-34-7

Molecular formula:

C10H24N2O2

IUPAC Name:

3-[4-(3-aminopropoxy)butoxy]propan-1-amine

Results and discussion

In vitro / in chemico

Results

Key result

Remarks on result:

positive indication of skin sensitisation

Any other information on results incl. tables

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

Applicant's summary and conclusion

Conclusions:

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