N,N'-bis{N-[N-(4-chlorophenyl)carbamimidoyl]carbamimidoyl}hexane-1,6-bis(aminium) diundec-10-enoate

Flammability

Link to relevant study record(s)

Reference

Endpoint:

flammable solids

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 -> Flammability
- Unambiguous algorithm: the mode value from the 4 nearest neighbors
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 4 values, 4 of them (100%) equal to predicted value. Prediction confidence is measured by the p-value: 1,88E-06
- 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 184 to 505 Da target chemical is out of domain
- Response range: Flammability: non flammable (x4)

Guideline:

other: REACH Guidance on QSARs 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

Test procedure:

other: QSAR predictions

Remarks:

QSAR prediction

Remarks on result:

not measured/tested

Remarks:

QSAR prediction

Based on the QSAR prediction analysis, Salt of chlorhexidine and undec-10-enoic acid (1:2) commercially known as salibact is non-flammable. this is also in agreement wiht the starting materials of salibact. Chlorhexidine and undec-10-enoic acid were investigated according to a Commision Regulation (EC) No 440/2008, part A.10 study. No flame propagation was observed, and no burning rate could be measured. Thus it was concluded that both substances are considered as "non-flammable"

Interpretation of results:

not classified based on GHS criteria

Conclusions:

Based on the QSAR prediction analysis, Salt of chlorhexidine and undec-10-enoic acid (1:2) commercially known as salibact is non-flammable. this is also in agreement wiht the starting materials of salibact. Chlorhexidine and undec-10-enoic acid were investigated according to a Commision Regulation (EC) No 440/2008, part A.10 study. No flame propagation was observed, and no burning rate could be measured. Thus it was concluded that both substances are considered as "non-flammable"

Description of key information

Based on Qsar prediction and also based on the starting material flammability,

Key value for chemical safety assessment

Flammability:

not classified

Justification for classification or non-classification

Based on the QSAR prediction analysis, Salt of chlorhexidine and undec-10-enoic acid (1:2) commercially known as salibact is non-flammable. this is also in agreement wiht the starting materials of salibact. Chlorhexidine and undec-10-enoic acid were investigated according to a Commision Regulation (EC) No 440/2008, part A.10 study. No flame propagation was observed, and no burning rate could be measured. Thus it was concluded that both substances are considered as "non-flammable"