Hydrogen tetrakis[2,2-bis[(allyloxy)methyl]butan-1-olato-O1]bis(ditridecyl phosphito -O'')titanate(2-)

Boiling point

Administrative data

Endpoint:

boiling point

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2.

Justification for type of information:

1. SOFTWARE
EPI Suite version 4.11

2. MODEL (incl. version number)
Mpbpwin v. 1.43

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further 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 attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Data source

Reference

Title:

EPI Suite v4.11

Year:

2012

Bibliographic source:

Mpbpwin Model version 1.43

Materials and methods

Test guideline

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: EPI Suite v4.11
- Model(s) used: Mpbpwin Model version 1.43
The model estimates the normal boiling point using an adaptation of the Stein and Brown method (S.E. Stein and R.L. Brown, Estimation of normal boiling points from group contributions, 1994, J. Chem. Inf. Comput. Sci. 34: 581-7). Mpbpwin incorporates additional extensions to Stein and Brown method such as new group contributions and correction factors for specific types of compounds. The original training and validation set statistics are not available, the model performance were tested on a test set of 5890 compounds, resulting in a correlation coefficient (R²) of 0.935.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Test material

Test material information

Constituent 1

Reference substance name:

titanium(4+) tetrakis[bis(tridecyloxy)-λ5-phosphanolate]

Molecular formula:

C104H224O12P4Ti

IUPAC Name:

titanium(4+) tetrakis[bis(tridecyloxy)-λ5-phosphanolate]

Results and discussion

Boiling point

Boiling pt.:

1 636.59 °C

Atm. press.:

ca. 1 013 hPa

Any other information on results incl. tables

QSAR result; no information is given on decomposition and decomposition temperature. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".