Dihydrogen bis[P,P-dioctyl diphosphato(2-)-O'',O''''][hydroxyacetato(2-)-O1,O2]titanate(2-), branched and linear

Water solubility

Administrative data

Endpoint:

water solubility

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 v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
WSKOWWIN v1.42

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 "Overall remarks, attachments" section.

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

Data source

Reference

Title:

EPI Suite Version 4.11

Year:

2012

Bibliographic source:

WSKOWWIN Version 1.42

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: WSKOWWIN v1.42
The water solubility of organic compounds is estimated starting from the log octanol-water partition coefficient (log Kow). 12 compound classes are identified, associated to corrections factors, and used in a multi-linear regression including log Kow and melting point and/or molecular weight. The water solubility is then estimated with one of two possible equations. For more information see ‘attached justification’ and/or 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (1450 molecules) and for the external validation (85 and 817 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'Any other information on materials and methods incl. tables'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Test material

Test material information

Constituent 1

Reference substance name:

({bis[(2-ethylhexyl)oxy]phosphoryl}oxy)[(2-{[({bis[(2-ethylhexyl)oxy]phosphoryl}oxy)(hydroxy)phosphoryl]oxy}-4-oxo-1,3-dioxa-2-titanacyclopentan-2-yl)oxy]phosphinic acid

Molecular formula:

C34H72O17P4Ti

IUPAC Name:

({bis[(2-ethylhexyl)oxy]phosphoryl}oxy)[(2-{[({bis[(2-ethylhexyl)oxy]phosphoryl}oxy)(hydroxy)phosphoryl]oxy}-4-oxo-1,3-dioxa-2-titanacyclopentan-2-yl)oxy]phosphinic acid

Results and discussion

Water solubility

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR result, no information on pH available.

Any other information on results incl. tables

Log Kow used by Water solubility estimates: 6.22 (calculated)

Experimental melting point was not available and therefore not used as descriptor. The following equation was used:

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

Correction(s): No Applicable Correction Factors