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Density

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Endpoint:
relative density
Type of information:
experimental study
Adequacy of study:
key study
Study period:
10 Oct 2011
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Certificate of Analysis
Qualifier:
according to
Guideline:
EU Method A.3 (Relative Density)
Qualifier:
according to
Guideline:
other: PE 2.2.5
Principles of method if other than guideline:
No details about the method are given.
GLP compliance:
no
Type of method:
other: PE 2.2.5
Type:
relative density
Density:
> 0.947 - < 0.962 other: Relative density is dimensionless.
Temp.:
20 °C
Endpoint:
density, other
Remarks:
specific gravity
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
test procedure in accordance with national standard methods with acceptable restrictions
Remarks:
Certificate of Analysis
Principles of method if other than guideline:
Internal method ER020120
GLP compliance:
no
Type:
other: specific gravity
Density:
0.955 g/cm³
Temp.:
15 °C
Endpoint:
relative density
Type of information:
(Q)SAR
Adequacy of study:
supporting 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
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.
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Calculation based on SPARC version v4.6, "Properties" calculation type

- Software tool(s) used including version: SPARC v4.6
- Model(s) used: Properties - Density (g/cm³)
The model utilizes a conventional LFER (Linear Free Energy Relationships), SAR (Structure Activity Relationships) and PMO (Perturbed Molecular Orbital) theory. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the external validation (1440 molecules) is described in the field 'Any other information on materials and methods incl. tables'. No clear information on the training set is given.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'.
GLP compliance:
no
Type of method:
other: QSAR
Type:
density
Density:
980 kg/m³
Temp.:
20 °C
Type:
relative density
Density:
980 other: Relative density is dimensionless.
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

Relative density: 0.947-0.962 at 20 °C

Key value for chemical safety assessment

Additional information

The relative density of the substance glycerol tri(2-ethylhexanoate) (CAS 7360-38-5) was determined according to EU Method A.3 (Relative Density). The QSAR calculation (0.980) and the other experimental value (0.9547 at 15 °C) are supporting.