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Melting point / freezing point

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Endpoint:
melting point/freezing point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
Modeled and measured data

Important considerations for the read-across were:

Sodium Olivoyl Glutamate (the target chemical) has similar physico-chemical properties as the others members:
- "Aliphatic acid category" (the source chemicals);
- "Amino acid alkyl amides category" (the source chemicals);
- Sodium oleoyl glutamate (the source chemicals);

Key points are that the members share:
- the same structural features
- similar metabolic pathways
- common levels and mode of human health related effects
- function.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs R6, May 2008
Principles of method if other than guideline:
QSAR prediction

1. SOFTWARE
Danish (Q)SAR Database

2. MODEL
http://qsardb.food.dtu.dk/db/index.html

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C(=O)(O)C(CCC(=O)O)NC(=O)CCCCCCCC=CCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
http://qsardb.food.dtu.dk/db/index.html

5. APPLICABILITY DOMAIN
http://qsardb.food.dtu.dk/Danish_QSAR_Database_Draft_User_manual.pdf

6. ADEQUACY OF THE RESULT
Prediction fits the purpose of REACH Regulation.
GLP compliance:
no
Key result
Melting / freezing pt.:
ca. 261.05 °C
Remarks on result:
other: Not specified
Conclusions:
The melting point of the test item is 261.05 °C.
Executive summary:

The predicted melting point of the test item  is 261.05 °C.

Endpoint:
melting point/freezing point
Type of information:
read-across based on grouping of substances (category approach)
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Data are being assessed for the use in a category approach. Available information are being judged as reliable with restrictions since it was conducted by a modeled and measured data.
Remarks:
Data are being assessed for the use in a category approach. Available information are being judged as reliable with restrictions since it was conducted by a modeled and measured data.
Justification for type of information:
Modeled and measured data

Important considerations for the read-across were:

Sodium Olivoyl Glutamate (the target chemical) has similar physico-chemical properties as the others members:
- "Aliphatic acid category" (the source chemicals);
- "Amino acid alkyl amides category" (the source chemicals);
- Sodium oleoyl glutamate (the source chemicals);

Key points are that the members share:
- the same structural features
- similar metabolic pathways
- common levels and mode of human health related effects
- function.
Qualifier:
no guideline available
GLP compliance:
no
Key result
Melting / freezing pt.:
> 200 °C
Conclusions:
Melting point is:
- C8 188.0 -
- C18 249.04 (modeled)
- C18:1 233.5 (measured, Epi EDB)
- C18:2 252.4 (modeled)
Executive summary:

The melting point of the test item  is > 200 °C.

Description of key information

A collection of the melting point values was performed.

Range of melting point (°C) >200°C <261 °C

Based on melting point values, the substance is solid at room temperature.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
200 °C

Additional information

Melting point value is > 200 °C.