Bis(2-(2-butoxyethoxy)ethyl) adipate

Density

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

density, other

Remarks:

density at 20 °C 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 4.5

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:

- Software tool(s) used including version: SPARC v4.5
- 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:

1.01 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:

density, other

Remarks:

density at 25 °C in g/cm³

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Principles of method if other than guideline:

Data from handbook. Method not specified.

GLP compliance:

not specified

Type of method:

other: method not specified

Type:

density

Density:

1.1 g/cm³

Temp.:

25 °C

Description of key information

density at 25 °C = 1.1 g/cm³

Additional information

The density of the substance is provided based on CRC handbook data. No information about guideline/method is available. The value from a valid QSAR (SPARC v4.5) is supporting.