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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Toxicological information

Skin sensitisation

Currently viewing:

Administrative data

Endpoint:
skin sensitisation, other
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 limited documentation / justification
Justification for type of information:
1. SOFTWARE
ToxTree 2.6.13

2. MODEL (incl. version number)
Skin sensitisation reactivity domain (Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach)

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
A QMRF is not available for this substance, but see Enoch et al. 2008 for more information on used algorithm, training dataset and applicability domain.

5. APPLICABILITY DOMAIN
See attached report of the QSAR predictions.

6. ADEQUACY OF THE RESULT
The QSAR predicts a high class (III) skin sensitisation based on the Cramer rules for diethylenetriamine.

Data source

Reference
Reference Type:
other: QSAR
Title:
Toxtree: Estimation of Toxic Hazard - A Decision Tree approach
Year:
2008
Bibliographic source:
Patlewicz G, Jeliazkova N, Safford RJ, Worth AP, Aleksiev B. (2008) An evaluation of the implementation of the Cramer classification scheme in the Toxtree software. SAR QSAR Environ Res. ;19(5-6):495-524.

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
http://toxtree.sourceforge.net

Test material

Constituent 1
Chemical structure
Reference substance name:
2,2'-iminodi(ethylamine)
EC Number:
203-865-4
EC Name:
2,2'-iminodi(ethylamine)
Cas Number:
111-40-0
Molecular formula:
C4H13N3
IUPAC Name:
N-(2-aminoethyl)ethane-1,2-diamine
Specific details on test material used for the study:
SMILES: NCCNCCN

Results and discussion

In vitro / in chemico

Results
Parameter:
other: QSAR Prediction
Remarks on result:
other: Alert for Schiff base formation identified.

Any other information on results incl. tables

 QSNAR.SNAr-Nucleophilic Aromatic Substitution No   NCCNCCN
 QSB.Schiff Base Formation Yes Class Alert for Schiff base formation identified.NCCNCCN
 QMA.Michael Acceptor No   NCCNCCN
 Qacyl.Acyl Transfer Agents No   NCCNCCN
 QSN2.SN2-Nucleophilic Aliphatic Substitution No   NCCNCCN
 Q6.At least one alert for skin sensitisation? Yes   NCCNCCN

Applicant's summary and conclusion

Interpretation of results:
study cannot be used for classification
Conclusions:
Based on the predictions of the ToxTree Skin Sensitisation QSAR (SMARTS pattern based approach), diethylenetriamine was identified as a potential skin sensitiser: alert for Schiff base formation.