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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
flash point, other
Type of information:
(Q)SAR
Adequacy of study:
key study
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 -> Flash point
- Unambiguous algorithm: Linear approximation
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 8 values within range 117 - 205 °C. Prediction confidence range (0,95%): ± 210 °C
- 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 130 to 341 Da target chemical is out of domain
- Response range: Flash point: from 117 to 205 °C
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
Flash point:
ca. 302 °C
Atm. press.:
ca. 101 325 Pa
Remarks on result:
other:
Remarks:
QSAR predicted value

QSAR predicted that "Salt of chlorhexidine and undec-10-enoic acid (1:2)" commercially known as Salibact has a flash point of 302 °C

Description of key information

QSAR predicted that "Salt of chlorhexidine and undec-10-enoic acid (1:2)" commercially known as Salibact has a flash point of 302 °C

Key value for chemical safety assessment

Flash point at 101 325 Pa:
302 °C

Additional information