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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

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'

GLP compliance:

no

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

5.57

Remarks on result:

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

Remarks:

Constituent 1: C16 monoglyceride

Type:

log Pow

Partition coefficient:

13.46

Remarks on result:

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

Remarks:

Constituent 2: C16 + C18 diglyceride

Type:

log Pow

Partition coefficient:

5.69

Remarks on result:

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

Remarks:

C18 mono-citrate ester

Type:

log Pow

Partition coefficient:

10.96

Remarks on result:

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

Remarks:

C16 di-citrate ester

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

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

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:

5.63

Remarks on result:

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

Remarks:

Constituent 1: C16 monoglyceride

Type:

log Pow

Partition coefficient:

14.09

Remarks on result:

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

Remarks:

Constituent 2: C16 + C18 diglyceride

Type:

log Pow

Partition coefficient:

4.95

Remarks on result:

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

Remarks:

C18 mono-citrate ester

Type:

log Pow

Partition coefficient:

10.7

Remarks on result:

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

Remarks:

C16 di-citrate ester

Constituent 1

C16 monoglyceride

log Pow: 5.63

Type	Num	Log kow fragment description	Coeff	Value
Frag	1	-CH3   [aliphatic carbon]	0.5473	0.5473
Frag	16	-CH2-  [aliphatic carbon]	0.4911	7.8576
Frag	1	-CH    [aliphatic carbon]	0.3614	0.3614
Frag	2	-OH    [hydroxy, aliphatic attach]	-1.4086	-2.8172
Frag	1	-C(=O)O [ester, aliphatic attach]	-0.9505	-0.9505
Factor	1	Multi-alcohol correction	0.4064	0.4064
Const		Equation Constant		0.2290

 

Constituent 2

C16 + C18 diglyceride

log Pow: 14.09

Type	Num	Log kow fragment description	Coeff	Value
Frag	2	-CH3   [aliphatic carbon]	0.5473	1.0946
Frag	32	-CH2-  [aliphatic carbon]	0.4911	15.7152
Frag	1	-CH    [aliphatic carbon]	0.3614	0.3614
Frag	1	-OH    [hydroxy, aliphatic attach]	-1.4086	-1.4086
Frag	2	-C(=O)O [ester, aliphatic attach]	-0.9505	-1.9010
Const		Equation Constant		0.2290

 

Constituent 3

C18 mono citrate ester

log Pow: 4.95

Type	Num	Log kow fragment description	Coeff	Value
Frag	1	-CH3   [aliphatic carbon]	0.5473	1.0946
Frag	20	-CH2-  [aliphatic carbon]	0.4911	9.8220
Frag	1	-CH    [aliphatic carbon]	0.3614	0.3614
Frag	2	-OH    [hydroxy, aliphatic attach]	-1.4086	-2.8172
Frag	2	-COOH  [acid, aliphatic attach]	-0.6895	1.3790
Frag	2	-C(=O)O [ester, aliphatic attach]	-0.9505	-1.9010
Frag	1	-tert Carbon [3 or more carbon attach]	0.2676	0.2676
Factor	1	Multi-aliphatic carboxylic acids	-0.5865	-0.5865
Factor	1	Multi-alcohol correction	0.4064	0.4064
Const		Equation Constant		0.2290

Constituent 4

C16 di-citrate ester

log Pow: 10.7

Type	Num	Log kow fragment description	Coeff	Value
Frag	2	-CH3   [aliphatic carbon]	0.5473	1.0946
Frag	34	-CH2-  [aliphatic carbon]	0.4911	16.6974
Frag	2	-CH    [aliphatic carbon]	0.3614	0.7228
Frag	3	-OH    [hydroxy, aliphatic attach]	-1.4086	-4.2258
Frag	1	-COOH  [acid, aliphatic attach]	-0.6895	-0.6895
Frag	4	-C(=O)O [ester, aliphatic attach]	-0.9505	-3.8020
Frag	1	-tert Carbon [3 or more carbon attach]	0.2676	0.2676
Factor	1	Multi-alcohol correction	0.4064	0.4064
Const		Equation Constant		0.2290

 

Description of key information

log Pow: 4.95 to >10 (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 4 representative constituents. Due to the fact that this substance consists of citrate esters derived from the reaction of citric acid with glycerides, the resulting partition coefficient is reported as a range that includes the estimations obtained for the 4 representative constituents. Constituents were chosen for QSAR calculations so as to obtain a representative description of the log Pow of the UVCB substance, one monoglyeride ester, one diglyceride ester, one citrate monoester and one citrate diester.