Sodium 2-stearoyllactate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

08 - 15 Dec 2020

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

other: EU Method A.8 (Estimation method)

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Version / remarks:

test performed following OECD Guideline 105 (Water Solubility), adapted for determination of n-octanol solubility

GLP compliance:

no

Type of method:

estimation method (solubility ratio)

Remarks:

see “Overall remarks, attachments”

Partition coefficient type:

octanol-water

Analytical method:

gas chromatography

mass spectrometry

Type:

log Pow

Partition coefficient:

4.13

Temp.:

20 °C

Remarks on result:

other: pH not reported

Details on results:

The solubility in n-octanol was measured to be 72.0 g/L
The solubility in water was measured (study ID 190927KK / CMC18809N) to be 5.34 mg/L
The Pow and log Pow were estimated from the n-octanol / water solubility ratio to be 13483 and 4.13, respectively

For the determination of the solubility in n‑octanol, a total of six successive samples were taken with incubation time from 22.9 – 122 h. The equilibrium was verified over the last five sampling intervals and thus the solubility was determined based on the mean values of these five sampling intervals.

 

 

Check of the Temperature

Temperature measured hourly by a data logger, the summarized values given below were computer processed using MS Excel using data of 147 hours, respectively.

 

Measured temperature [°C]
Min	19.8
Max	20.8
Mean	20.1
SD ±	0.2

Min = Minimum measured temperature
Max = Maximum measured temperature
SD = Standard deviation

 

Tyndall‑Effects

No Tyndall‑effect was observed for any of the centrifuged aliquots, confirming absence of colloidal dispersed matter.

 

Test Results

A total of six samplings were performed. The solubility of the test item in n‑octanol was determined using the last five samplings as suggested by the OECD 105 guideline, which was adapted for this study.

 

Results of the Solubility in n-Octanol:

(Exact weight of the standard as well as individual dilution factor taken into account)

Incubation time [h]	22.9	26.0	94.7	98.2	119	122	Mean (last 5 samplings)	SD
Control *	3.97	0.957	5.41	5.16	7.28	7.90
1	71.5	79.3	66.2	61.2	68.1	74.3	69.8	7.1
2	81.0	77.8	65.1	61.4	72.1	70.8	69.4	6.4
3	78.4	84.9	68.8	69.9	78.1	82.7	76.9	7.3
Mean	77.0	80.7	66.7	64.1	72.8	75.9	72.0
SD	4.9	3.8	1.9	5.0	5.0	6.1	6.7
CV [%]	6.4	4.7	2.9	7.8	6.9	8.0	9.3
Deviation [%]							10.7

SD = Standard deviation

CV = Coefficient of variation

* deemed to be not relevant (value below the lowest calibration level)

 

Result of the Water Solubility

The water solubility, expressed as the critical micelle concentration, was determined during the course of the study ID 190927KK / CMC18809N to be 5.34 mg/L (20 °C).

 

Calculation of the Partition Coefficient

Individual solubility in n-Octanol: 72.0 g/L

Individual solubility in Water: 5.34 mg/L

Pow: 13483

log Pow: 4.13

 

 

Conclusions

 

The individual solubilities of the test item were determined for 20 °C to be 72.0 g/L in n‑octanol and 5.34 mg/L in water.

The partition coefficient (log Pow) of the test item was calculated to be 4.13 (20 ± 1 °C).

Conclusions:

The test item has a log Kow of 4.13

Reference 2

Endpoint:

partition coefficient

Remarks:

Octanol/Water partition coefficient as a function of pH (LogD)

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 and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
ARChem SPARC. version 4.6

2. MODEL
LogD

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
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 information provided in "Any other information of materials and methods incl. tables".

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

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Calculation based on SPARC version v4.6, "LogD" model

- Software tool(s) used including version: SPARC v4.6
- Model(s) used: LogD
SPARC calculates the liquid-liquid distribution coefficient as a function of pH. The calculation method conbines the output of two other models: the octanol / water partition coefficient (LogPow) model included in the "Properties" section, and the pKa (dissociation constant) model.
The LogPow is obtained by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004.
For the pKa calculation, SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models.
For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the LogPow and pKa models development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'.

GLP compliance:

no

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

5.81

Temp.:

20 °C

pH:

5

Remarks on result:

other: LogD calculated at pH 5

Type:

log Pow

Partition coefficient:

4.1

Temp.:

20 °C

pH:

7

Remarks on result:

other: LogD calculated at pH 7

Type:

log Pow

Partition coefficient:

3.78

Temp.:

20 °C

pH:

9

Remarks on result:

other: LogD calculated at pH 9

QSAR result. For detailed description of the model and its applicability, see "Any other information of materials and methods incl. tables".

LogD results

pH	LogD
0	7.512
0.5	7.511
1	7.51
1.5	7.505
2	7.491
2.5	7.449
3	7.338
3.5	7.104
4	6.739
4.5	6.293
5	5.814
5.5	5.328
6	4.856
6.5	4.428
7	4.098
7.5	3.905
8	3.82
8.5	3.789
9	3.779
9.5	3.776
10	3.775
10.5	3.774
11	3.774
11.5	3.774
12	3.774
12.5	3.774
13	3.774
13.5	3.774
14	3.774

Conclusions:

The substance is UVCB and composed by constituents that dissociate in water. The LogD of the acid forms of three representative constituents were estimated using a (Q)SAR model:
- Palmitic acid: 6.74 (pH 5), 4.94 (pH 7), 3.22 (pH 9)
- Ester of fatty acid C16 and trimeric lactic acid: 5.81 (pH 5), 4.10 (pH 7), 3.78 (pH 9)
- Ester of fatty acid C18 and lactic acid: 7.05 (pH 5), 5.22 (pH 7), 4.71 (pH 9)

Reference 3

Endpoint:

partition coefficient

Remarks:

Octanol/Water partition coefficient as a function of pH (LogD)

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 and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
ARChem SPARC. version 4.6

2. MODEL
LogD

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
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 information provided in "Any other information of materials and methods incl. tables".

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

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Calculation based on SPARC version v4.6, "LogD" model

- Software tool(s) used including version: SPARC v4.6
- Model(s) used: LogD
SPARC calculates the liquid-liquid distribution coefficient as a function of pH. The calculation method conbines the output of two other models: the octanol / water partition coefficient (LogPow) model included in the "Properties" section, and the pKa (dissociation constant) model.
The LogPow is obtained by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004.
For the pKa calculation, SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models.
For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the LogPow and pKa models development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'.

GLP compliance:

no

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

7.05

Temp.:

20 °C

pH:

5

Remarks on result:

other: LogD calculated at pH 5

Type:

log Pow

Partition coefficient:

5.22

Temp.:

20 °C

pH:

7

Remarks on result:

other: LogD calculated at pH 7

Type:

log Pow

Partition coefficient:

4.71

Temp.:

20 °C

pH:

9

Remarks on result:

other: LogD calculated at pH 9

QSAR result. For detailed description of the model and its applicability, see "Any other information of materials and methods incl. tables".

LogD results

pH	LogD
0	8.553
0.5	8.553
1	8.552
1.5	8.549
2	8.54
2.5	8.513
3	8.436
3.5	8.257
4	7.941
4.5	7.521
5	7.05
5.5	6.564
6	6.079
6.5	5.618
7	5.22
7.5	4.94
8	4.793
8.5	4.734
9	4.713
9.5	4.707
10	4.705
10.5	4.704
11	4.704
11.5	4.704
12	4.704
12.5	4.704
13	4.704
13.5	4.704
14	4.704

Conclusions:

The substance is UVCB and composed by constituents that dissociate in water. The LogD of the acid forms of three representative constituents were estimated using a (Q)SAR model:
- Palmitic acid: 6.74 (pH 5), 4.94 (pH 7), 3.22 (pH 9)
- Ester of fatty acid C16 and trimeric lactic acid: 5.81 (pH 5), 4.10 (pH 7), 3.78 (pH 9)
- Ester of fatty acid C18 and lactic acid: 7.05 (pH 5), 5.22 (pH 7), 4.71 (pH 9)

Reference 4

Endpoint:

partition coefficient

Remarks:

Octanol/Water partition coefficient as a function of pH (LogD)

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 and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
ARChem SPARC. version 4.6

2. MODEL
LogD

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
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 information provided in "Any other information of materials and methods incl. tables".

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

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Calculation based on SPARC version v4.6, "LogD" model

- Software tool(s) used including version: SPARC v4.6
- Model(s) used: LogD
SPARC calculates the liquid-liquid distribution coefficient as a function of pH. The calculation method conbines the output of two other models: the octanol / water partition coefficient (LogPow) model included in the "Properties" section, and the pKa (dissociation constant) model.
The LogPow is obtained by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004.
For the pKa calculation, SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models.
For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the LogPow and pKa models development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'.

GLP compliance:

no

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

6.74

Temp.:

20 °C

pH:

5

Remarks on result:

other: LogD calculated at pH 5

Type:

log Pow

Partition coefficient:

4.94

Temp.:

20 °C

pH:

7

Remarks on result:

other: LogD calculated at pH 7

Type:

log Pow

Partition coefficient:

3.22

Temp.:

20 °C

pH:

9

Remarks on result:

other: LogD calculated at pH 9

QSAR result. For detailed description of the model and its applicability, see "Any other information of materials and methods incl. tables".

LogD results

pH	LogD
0	7.189
0.5	7.189
1	7.189
1.5	7.189
2	7.188
2.5	7.187
3	7.182
3.5	7.165
4	7.118
4.5	6.994
5	6.743
5.5	6.366
6	5.913
6.5	5.43
7	4.938
7.5	4.448
8	3.974
8.5	3.547
9	3.22
9.5	3.03
10	2.947
10.5	2.917
11	2.907
11.5	2.903
12	2.902
12.5	2.902
13	2.902
13.5	2.902
14	2.902

Conclusions:

The substance is UVCB and composed by constituents that dissociate in water. The LogD of the acid forms of three representative constituents were estimated using a (Q)SAR model:
- Palmitic acid: 6.74 (pH 5), 4.94 (pH 7), 3.22 (pH 9)
- Ester of fatty acid C16 and trimeric lactic acid: 5.81 (pH 5), 4.10 (pH 7), 3.78 (pH 9)
- Ester of fatty acid C18 and lactic acid: 7.05 (pH 5), 5.22 (pH 7), 4.71 (pH 9)

Description of key information

log Kow: 4.13 at 20 °C (EU Method A.8, Estimation method)

Key value for chemical safety assessment

Log Kow (Log Pow):

4.13

at the temperature of:

20 °C

Additional information

The solubility in n-octanol was measured to be 72.0 g/L (OECD 107 and following OECD 105).

The solubility in water was measured to be 5.34 mg/L (CMC method, study ID 190927KK / CMC18809N).

The Pow and log Pow were estimated from the n-octanol / water solubility ratio to be 13483 and 4.13, respectively.

 

The substance is UVCB and composed by constituents that dissociate in water. The LogD of the acid forms of three representative constituents were estimated using a (Q)SAR model:

- Palmitic acid: 6.74 (pH 5), 4.94 (pH 7), 3.22 (pH 9)

- Ester of fatty acid C16 and trimeric lactic acid: 5.81 (pH 5), 4.10 (pH 7), 3.78 (pH 9)

- Ester of fatty acid C18 and lactic acid: 7.05 (pH 5), 5.22 (pH 7), 4.71 (pH 9)