Registration Dossier

Physical & Chemical properties

Flash point

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
flash point of flammable liquids
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
: Toxicity Estimation Software Tool (TEST) V. 4.2.1

2. MODEL (incl. version number)
: consensu method (The predicted toxicity is estimated by taking an average of the predicted toxicities from each of the above QSAR methodologies).

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
: C(=O)(CCCCCCCCCCC(CCCCCC)O)OCC(CCCC)CC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The flash point is defined as the lowest temperature at which a chemical can vaporize to form an ignitable mixture in air. A dataset of 8362 chemicals was compiled from lookchem.com. Chemicals with flash points greater than 1000°C were omitted from the data set. The modeled property was the flash point in °C.
Statistical External Validation
For this property, the consensus method gives the best results in terms of prediction accuracy and coverage.

Please, refer to User’s Guide for T.E.S.T. (version 4.2) (Toxicity Estimation Software Tool) A Program to Estimate Toxicity from Molecular Structure, the user's guide describes the methods used by TEST to predict toxicity and physical properties (including the new mode of action based method used to predict acute aquatic toxicity). It describes all of the experimental data sets included in the tool. It gives the prediction results for each endpoint and physical property for the external data sets.

5. APPLICABILITY DOMAIN
Please, refer to User’s Guide for T.E.S.T. (version 4.2) (Toxicity Estimation Software Tool) A Program to Estimate Toxicity from Molecular Structure, the user's guide describes the methods used by TEST to predict toxicity and physical properties (including the new mode of action based method used to predict acute aquatic toxicity). It describes all of the experimental data sets included in the tool. It gives the prediction results for each endpoint and physical property for the external data sets.

6. ADEQUACY OF THE RESULT
The result is considered adeguate for C&L procedure and for risk assessment. Moreover, the result of the prediction is highlighted in green: that means the prediction is reliable.
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
Version / remarks:
2008
Deviations:
not applicable
Qualifier:
according to
Guideline:
other: Practical guide How to use and report (Q)SARs (ECHA)
Version / remarks:
Version 3.1 – July 2016
Deviations:
not applicable
Principles of method if other than guideline:
- Software tool(s) used including version: Toxicity Estimation Software Tool (TEST) Version 4.2.1
- Model used: Flash point
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference'
GLP compliance:
no
Remarks:
not relevant: a prediction was perfomed
Other quality assurance:
other: not relevant: a prediction was perfomed
Type of method:
other: a prediction was perfomed
Flash point apparatus:
other: not relevant: a prediction was perfomed
Dynamic viscosity of test material:
not relevant: a prediction was perfomed
Specific details on test material used for the study:
SMILE NOTATION: C(=O)(CCCCCCCCCCC(CCCCCC)O)OCC(CCCC)CC
CHEM : 2-Ethylhexyl 12-hydroxystearate
MOL FOR: C26-H52-O3
Key result
Flash point:
214.79 °C
Remarks on result:
other: Predicted value
Remarks:
Predicted value
Flash point:
206.26 °C
Remarks on result:
other: Hierarchical clustering
Remarks:
predicted value
Flash point:
238.08 °C
Remarks on result:
other: Group contribution
Remarks:
predicted value
Flash point:
208.78 °C
Remarks on result:
other: FDA
Remarks:
Predicted value
Flash point:
206.05 °C
Remarks on result:
other: Nearest neighbor
Remarks:
Predicted value
Interpretation of results:
GHS criteria not met
Conclusions:
Flash point °C: 214,79 (Consensus method) determined by T.E.S.T (Toxicity Estimation Software Tool) Version 4.2.1
Executive summary:

A prediction of the flash point for the substance 2-ethylhexyl 12-hydroxyoctadecanoate was performed by by T.E.S.T (Toxicity Estimation Software Tool) Version 4.2.1 and it was equal to 214,79°C (Consensus method).

Adequacy of the QSAR:

1) QSAR model is scientifically valid.

2) The substance falls within the applicability domain of the QSAR model.

3) The prediction fits for regulatory purpose. The prediction is adequate for the Classification and Labelling or risk assessment of the substance as indicated in REACH Regulation (EC) 1907/2006: Annex XI Section 1.3

4) The information related to the model applied, the results obtained are well documented.

Description of key information

A prediction of the flash point for the substance 2-ethylhexyl 12-hydroxyoctadecanoate was performed by by T.E.S.T (Toxicity Estimation Software Tool) Version 4.2.1 and it was equal to 214,79°C (Consensus method).

Key value for chemical safety assessment

Additional information