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Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

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

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.

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 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

-2.77

Remarks on result:

other: QSAR result, no information on temperature nor pH available

Remarks:

diglycerol

Type:

log Pow

Partition coefficient:

4.71

Remarks on result:

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

Remarks:

C16 diglycerol monoester

Type:

log Pow

Partition coefficient:

-8.05

Remarks on result:

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

Remarks:

hexaglycerol

Type:

log Pow

Partition coefficient:

12.84

Remarks on result:

other: QSAR result, no information on pH nor temperature available

Remarks:

C18 triglycerol diester

Type:

log Pow

Partition coefficient:

20.38

Remarks on result:

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

Remarks:

C18 tetraglycerol triester

Constituent 1:

Diglycerol

log Pow: -2.77

Type	Num	Log kow fragment description	Coeff	Value
Frag	4	-CH2-  [aliphatic carbon]	0.4911	1.9644
Frag	2	-CH    [aliphatic carbon]	0.3614	0.7228
Frag	4	-OH    [hydroxy, aliphatic attach]	-1.4086	5.6344
Frag	1	-O-    [oxygen, aliphatic attach]	-1.2566	1.2566
Factor	1	Multi-alcohol correction	0.4064	0.4064
Factor	2	HO-CH2-CH(-OH)-C-O- [linear-type] correc.	0.4000	0.8000
Const		Equation Constant		0.2290

Constituent 2:

Diglycerol C16 fatty acid ester

log Pow: 4.71

Type	Num	Log kow fragment description	Coeff	Value
Frag	1	-CH3   [aliphatic carbon]	0.5473	0.5473
Frag	18	-CH2-  [aliphatic carbon]	0.4911	8.8398
Frag	2	-CH    [aliphatic carbon]	0.3614	0.7228
Frag	3	-OH    [hydroxy, aliphatic attach]	-1.4086	-4.2258
Frag	1	-O-    [oxygen, aliphatic attach]	-1.2566	-1.2566
Frag	1	-C(=O)O [ester, aliphatic attach]	-0.9505	-0.9505
Factor	1	Multi-alcohol correction	0.4064	0.4064
Factor	1	HO-CH2-CH(-OH)-C-O- [linear-type] correc.	0.4000	0.4000
Const		Equation Constant		0.2290

Constituent 3:

Hexaglycerol

log Pow: -8.05

Type	Num	Log kow fragment description	Coeff	Value
Frag	12	-CH2-  [aliphatic carbon]	0.4911	5.8932
Frag	6	-CH    [aliphatic carbon]	0.3614	2.1684
Frag	8	-OH    [hydroxy, aliphatic attach]	-1.4086	-11.2688
Frag	5	-O-    [oxygen, aliphatic attach]	-1.2566	-6.2830
Factor	1	Multi-alcohol correction	0.4064	0.4064
Factor	2	HO-CH2-CH(-OH)-C-O- [linear-type] correc.	0.4000	0.8000
Const		Equation Constant		0.2290

Constituent 4:

triglyceride C18 diester

log Pow: 12.84

Type	Num	Logkow fragment description	Coeff	Value
Frag	2	-CH3-  [aliphatic carbon]	0.5473	1.0946
Frag	38	-CH2-  [aliphatic carbon]	0.4911	18.6618
Frag	3	-CH    [aliphatic carbon]	0.3614	1.0842
Frag	3	-OH    [hydroxy, aliphatic attach]	-1.4086	-4.2258
Frag	2	-O-    [oxygen, aliphatic attach]	-1.2566	-2.5132
Factor	2	-C(=O)O [ester, aliphatic attach]	-0.9505	-1.9010
Factor	2	Multi-alcohol correction	0.4064	0.4064
Const	1	Equation Constant		0.2290

Constituent 5:

tetraglyceride C18 fatty acid triester

log Pow: 20.38

Type	Num	Log kow fragment description	Coeff	Value
Frag	3	-CH3   [aliphatic carbon]	0.5473	1.6419
Frag	56	-CH2-  [aliphatic carbon]	0.4911	27.5016
Frag	4	-CH    [aliphatic carbon]	0.3614	1.4456
Frag	3	-OH    [hydroxy, aliphatic attach]	-1.4086	-4.2258
Frag	3	-O-    [oxygen, aliphatic attach]	-1.2566	-3.7698
Frag	3	-C(=O)O [ester, aliphatic attach]	-0.9505	-2.8515
Factor	1	Multi-alcohol correction	0.4064	0.4064
Const		Equation Constant		0.2290

Reference 2

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 or as supporting information, 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. It is adequately documented and justified: the overall internal quality check in VEGA indicates that the prediction is reliable with a Klimisch score of 2.

Justification for type of information:

1. SOFTWARE
VEGA version 1.1.4

2. MODEL (incl. version number)
ALogP Model v. 1.0.0

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.

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: VEGA v1.1.4
- Model(s) used: ALogP Model version 1.0.0
The model is based on the Ghose-Crippen-Viswanadhan LogP (ALogP) and consists of a regression equation based on the hydrophobicity contribution of 120 atom types as described in: A.K. Ghose and G.M. Crippen, J. Comput. Chem. 1986, 7, 565-577; V.N. Viswanadhan et al., J. Comput. Chem. 1993, 14, 1019-1026; A.K. Ghose, V.N. Viswanadhan, J.J. Wendoloski, J. Phys. Chem. A 1998, 102, 3762-3772. For the purpose of applicability domain assessment, the training set of the Meylan LogP model (9961 compounds) has been considered, setting all molecules as belonging to the test set.
- 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'

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

-2.05

Remarks on result:

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

Remarks:

diglycerol

Type:

log Pow

Partition coefficient:

4.93

Remarks on result:

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

Remarks:

C16 diglycerol monoester

Type:

log Pow

Partition coefficient:

-4.62

Remarks on result:

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

Remarks:

hexaglycerol

Type:

log Pow

Partition coefficient:

13.09

Remarks on result:

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

Remarks:

C18 triglycerol diester

Type:

log Pow

Partition coefficient:

20.33

Remarks on result:

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

Remarks:

C18 tetraglycerol triester

For detailed information on the results please refer to the attached report.

Description of key information

log Pow = -8.05 to -2.05 (glycerols of UVCB substance)

4.71 to > 10 (fatty acid esters of UVCB substance)

(QSAR calculation, EPI Suite v4.11, Kowwin v1.68 and VEGA 1.1.4, ALogP v1.0.0)

Additional information

The partition coefficient of this UVCB substance was determined by QSAR calculation for 5 representative constituents. Due to the fact that this substance mainly consists of polygycerol monoesters as well as higher esters and free polyglycerol, the resulting partition coefficient is reported as a range that includes the estimations obtained for the 5 representative constituents. Constituents were chosen for QSAR calculations so as to obtain a representative description of the log Pow of the UVCB substance, two glycerol constituents (one with a lower and one with a higher molecular weight) were selected and three fatty acid esters (again low and high molecular weights) so that in the end, the log Pow range obtained represents the whole substance as best as possible.

 

The chosen representative constituents for the glycerols of the substance were estimated to have a partition coefficient ranging from -8.05 to -2.05.

The chosen representative constituents for the fatty acid esters of the substance were estimated to have a partition coefficient ranging from 4.71 to >10.