Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
explosiveness, 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 adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE: QSAR toolbox

2. MODEL: 4.3.1

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

[O-]C(=O)CCCCCCCCC=C.[O-]C(=O)CCCCCCCCC=C.Clc1ccc(NC(=N)[N+H2]C(=N)NCCCCCCNC(=N)
[N+H2]C(=N)Nc2ccc(Cl)cc2)cc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

- Defined endpoint: Physical Chemical Properties -> Explosive properties
- Unambiguous algorithm: the mode value from the 2 nearest neighbors
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 3 values, 2 of them (66,7%) equal to predicted value. Prediction confidence is measured by the p-value: 0,0197
- Mechanistic interpretation: Not provided by the user

5. APPLICABILITY DOMAIN

- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set: Target chemical is out of domain
- Other considerations: none

6. ADEQUACY OF THE RESULT

-Active descriptor(s) range: Molecular Weight: from 158 to 505 Da target chemical is out of domain
- Response range: Explosive properties: explosive (x1); non explosive (x2)
Guideline:
other: REACH Guidance on QSAR R.6
Specific details on test material used for the study:
[O-]C(=O)CCCCCCCCC=C.[O-]C(=O)CCCCCCCCC=C.Clc1ccc(NC(=N)[N+H2]C(=N)NCCCCCCNC(=N)
[N+H2]C(=N)Nc2ccc(Cl)cc2)cc1
Parameter:
other: QSAR prediction
Value:
0
Remarks on result:
not required
Remarks:
QSAR prediction
Test series:
other: QSAR prediction
Method:
other: QSAR prediction
Parameter:
other: QSAR prediction
Value:
0
Result:
other: QSAR prediction
Remarks on result:
no ignition, explosion, self-heating or visible decomposition
Remarks:
QSAR prediction

Based on the QSAR prediction Salt of chlorhexidine and undec-10-enoic acid (1:2) commercially known as Salibact does not present explosive properties. Thsi is also verified by the starting materials of the substance; Chlorhexidine and undec-10-enoic acid are well known substances that does not have explosive properties, furthermore they do not have chemical groups associated with explosive properties.

Description of key information

Key value for chemical safety assessment

Explosiveness:
non explosive

Additional information

Justification for classification or non-classification

Based on the QSAR prediction Salt of chlorhexidine and undec-10-enoic acid (1:2) commercially known as Salibact does not present explosive properties. Thsi is also verified by the starting materials of the substance; Chlorhexidine and undec-10-enoic acid are well known substances that does not have explosive properties, furthermore they do not have chemical groups associated with explosive properties.