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Physical & Chemical properties

Melting point / freezing point

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Administrative data

Endpoint:
melting point/freezing point
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
October 30, 2020
Reliability:
1 (reliable without restriction)
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 (T.E.S.T.)

2. MODEL (incl. version number)
Version 4.2.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=CCCCCC=CCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Melting Point
- Unambiguous algorithm: Consensus method, Hierarchical method, Group contribution method, FDA method, Nearest neighbor method (see attached justification).
- Defined domain of applicability: All of the models are based on a structural similarity analyses compared to a dataset consisting of melting temperatures for 9385 chemicals (from the EPI Suite database).
- Appropriate measures of goodness-of-fit and robustness and predictivity: A statistical validation of these methods can be found in the T.E.S.T. User Manual.
- Mechanistic interpretation: The basis for the models is a structural fragment analysis used to define substances for comparison.

5. APPLICABILITY DOMAIN
- Descriptor domain: All of the models are based on a structural similarity analyses compared to a dataset consisting of melting temperatures for 9385 chemicals (from the EPI Suite database).
- Structural and mechanistic domains: The methods used by each model to define the comparison set are described in detail in the attached justification.
- Similarity with analogues in the training set: Similarity coefficients for the analogs ranged from 0.58-0.95.

6. ADEQUACY OF THE RESULT
Regulatory purpose: The purpose of this modelling effort is to complete the requirements of a REACH registration dossier.
Approach for regulatory interpretation of the model result: The results will inform the nature of potential human and environmental exposures.
Outcome: The results of the modelling effort concludes that the subject chemical melts/freezes at very low temperatures. The substance is anticipated to remain in a liquid state at all temperatures anticipated under normal conditions of manufacture, processing and handling of the substance.
Conclusion: These results are adequate for prediction of the physical state of the substance under all foreseeable scenarios of human or environmental exposure.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2020
Report date:
2020

Materials and methods

Test guideline
Qualifier:
no guideline followed
Guideline:
other: QSAR method
Principles of method if other than guideline:
- Software tool(s) used including version: Toxicity Estimation Software Tool (T.E.S.T.)
- Model(s) used: Consensus method, Hierarchical method, Group contribution method, FDA method, Nearest neighbor method
- Model description: see field 'Justification for non-standard information', and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', and 'Attached justification'

Test material

Constituent 1
Chemical structure
Reference substance name:
(Z)-non-6-enal
EC Number:
218-900-9
EC Name:
(Z)-non-6-enal
Cas Number:
2277-19-2
Molecular formula:
C9H16O
IUPAC Name:
(Z)-non-6-enal
Test material form:
liquid

Results and discussion

Melting / freezing point
Melting / freezing pt.:
-4.55 °C

Any other information on results incl. tables

Method

Predicted value (°C)

Hierarchical clustering

-12.36

Group contribution

1.87

FDA

2.98

Nearest neighbor

-10.67

Applicant's summary and conclusion

Conclusions:
The melting point, based on the T.E.S.T. QSAR method is -4.55 degrees C.
Executive summary:

The melting point was estimated using the T.E.S.T. QSAR method. The method used four different models to predict the melting point. The predicted result based on the consensus of the four models was -4.55 degrees C.