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

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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)
KOWWIN v1.68

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:

Kowwin Model version 1.68

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: KOWWIN v1.68
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 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 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

Partition coefficient type:

octanol-water

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

Partition coefficient

Type:

log Pow

Partition coefficient:

6.22

Remarks on result:

other: QSAR result, no information on temperature and pH available.

Any other information on results incl. tables

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	8	-CH3 [aliphatic carbon]	0.5473	4.3784
Frag	21	-CH2- [aliphatic carbon]	0.4911	10.3131
Frag	4	-CH [aliphatic carbon]	0.3614	1.4456
Frag	1	-O- [oxygen, aliphatic attach]	-1.2566	-1.2566
Frag	1	-C(=O)O [ester, aliphatic attach]	-0.9505	-0.9505
Frag	6	-O-P [aliphatic attach]	-0.0162	-0.0972
Frag	4	O=P	-2.4239	-9.6956
Frag	2	-OH [phosphorus attach]	0.4750	0.9500
Frag	2	P-O-P [oxygen, two phosphorus attach]	0.9800**	1.9600
Frag	1	Miscellaneous Elements (Value Unknown)	0.0000**	0.0000
Factor	1	Cyclic ester correction	-1.0577	-1.0577
Const		Equation Constant		0.2290
Log Kow  =				6.2185

** An estimated coefficient is used