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Diss Factsheets

Physical & Chemical properties

Density

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Endpoint:
density, other
Remarks:
density
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method.
Justification for type of information:
1. SOFTWARE
ARChem SPARC. version 4.6

2. MODEL
Properties - Density

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".

5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Principles of method if other than guideline:
Calculation based on SPARC online calculator v4.5, University of Georgia (http://archemcalc.com/sparc/)
GLP compliance:
no
Type of method:
other: QSAR
Type:
density
Density:
0.92 g/cm³
Temp.:
20 °C

For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
density, other
Remarks:
density
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method.
Justification for type of information:
1. SOFTWARE
ARChem SPARC. version 4.6

2. MODEL
Properties - Density

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".

5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Principles of method if other than guideline:
Calculation with use of SPARC online calculator v4.6, molecular volume model for estimation of density (University of Georgia, http://archemcalc.com/sparc/).
GLP compliance:
no
Type of method:
other: QSAR
Type:
density
Density:
0.91 g/cm³
Temp.:
20 °C

For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
density, other
Remarks:
density
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method.
Justification for type of information:
1. SOFTWARE
ARChem SPARC. version 4.6

2. MODEL
Properties - Density

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".

5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Principles of method if other than guideline:
Calculation with use of SPARC online calculator v4.6, molecular volume model for estimation of density (University of Georgia, http://archemcalc.com/sparc/).
GLP compliance:
no
Type of method:
other: QSAR
Type:
density
Density:
0.9 g/cm³
Temp.:
20 °C

For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
density, other
Remarks:
density
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method.
Justification for type of information:
1. SOFTWARE
ARChem SPARC. version 4.6

2. MODEL
Properties - Density

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".

5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Principles of method if other than guideline:
Calculation with use of SPARC online calculator v4.6, molecular volume model for estimation of density (University of Georgia, http://archemcalc.com/sparc/).
GLP compliance:
no
Type of method:
other: QSAR
Type:
density
Density:
0.91 g/cm³
Temp.:
20 °C

For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Description of key information

0.9 - 0.92 g/cm³ at 20 °C

Key value for chemical safety assessment

Additional information

The density of the substance fatty acids, C16, C18 and C18 -unsatd., mixed esters with neopentyl glycol and trimethylolpropane (CAS 85186 -92 -1) was determined by QSAR calculation with SPARC (v4.5 and v4.6) for representative components.