Nonanedioic acid, 1,9-bis(2-octyldodecyl) ester

Density

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

density, other

Remarks:

density in g/cm³

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

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:

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".

Reference 2

Endpoint:

relative density

Type of information:

experimental study

Adequacy of study:

key study

Study period:

16-22 Sep 2008

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.3 (Relative Density)

GLP compliance:

yes

Type of method:

pycnometer method

Type:

relative density

Density:

0.883

Temp.:

20 °C

Study results:

 

Pycnometer No.	213	65
Mass [g] of empty pycnometer (a)	21.4089	21.5184
Mass [g] of pycnometer with test item (b)	43.3677	43.3836
Mass [g] of test item (b-a)	21.9588	21.8652
Mass [g] of water (c)	24.8731	24.7664
D(20,4) (b-a)/c	0.8828	0.8829
Average relative density D(20,4)	0.883

 

Description of key information

relative density D(20,4): 0.883

Key value for chemical safety assessment

Relative density at 20C:

0.883

Additional information

The relative density of the substance nonanedioic acid, bis(2 -octyldodecyl) ester (CAS 897626 -46 -9) is determined according to the EC Guideline A.3 (pycnometer method). QSAR calculation (0.9 g/cm³, SPARC v4.6) is supporting.