Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
05 Aug 2019 - 26 Sep 2019
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Cross-reference
Reason / purpose for cross-reference:
reference to other study
Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
05 Aug 2019 - 26 Sep 2019
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
The water solubility of this surface active substance was studied as it proved technically not possible to determine the critical micelle concentration (CMC).
Reason / purpose for cross-reference:
reference to other study
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
Version / remarks:
2016
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Version / remarks:
1995
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7840 (Water Solubility)
Version / remarks:
1998
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Key result
Water solubility:
0.749 g/L
Conc. based on:
other: based on the mono-ester
Incubation duration:
>= 24 - <= 72 h
Temp.:
20 °C
pH:
>= 3.2 - <= 3.2
Remarks on result:
other: at a loading rate of 1 g/L
Key result
Water solubility:
0.003 g/L
Conc. based on:
other: based on the di-ester
Incubation duration:
>= 24 - <= 72 h
Temp.:
20 °C
pH:
>= 3.2 - <= 3.2
Remarks on result:
other: at a loading rate of 1 g/L
Key result
Water solubility:
3.4 g/L
Conc. based on:
other: based on the mono-ester
Incubation duration:
>= 24 - <= 72 h
Temp.:
20 °C
pH:
>= 2.5 - <= 2.5
Remarks on result:
other: at a loading rate of 10 g/L
Key result
Water solubility:
0.003 g/L
Conc. based on:
other: based on the di-ester
Incubation duration:
>= 24 - <= 72 h
Temp.:
20 °C
pH:
>= 2.5 - <= 2.5
Remarks on result:
other: at a loading rate of 10 g/L
Details on results:
- For the mono-ester, maximum differences (24, 48 and 72 h) meet the criterion of ≤ 15% (i.e. 14% and 3.2%)
- For the di-ester, maximum differences (24, 48 and 72 h) do not meet the criterion of ≤ 15% (i.e. 33% and 21%), which is due to the low concentration level measured (< 10 mg/L) and therefore accepted.
- No test item was detected in the pretreated sample from the blank

Table: water solubility results (flask method), based on the mono-ester

Loading rate

Stirring time
[hours]

Analyzed Test Item concentration [g/L]

Mean

[g/L]

Maximum difference

[%]

pH

 

 

 

 

 

 

Low

24

0.681

0.749

14

3.2

[1 g/L]

 

 

 

 

 

 

48

0.781

 

 

3.2

 

 

 

 

 

 

 

72

0.786

 

 

3.2

 

 

 

 

 

 

 

 

 

 

 

 

High

24

3.35

3.40

3.2

2.5

[10 g/L]

 

 

 

 

 

 

48

3.38

 

 

2.5

 

 

 

 

 

 

 

72

3.46

 

 

2.5

 

 

 

 

 

 

Table: water solubility results (flask method), based on the di-ester

Loading rate

Stirring time
[hours]

Analyzed Test Item concentration [g/L]

Mean
[g/L]

Maximum difference

[%]

pH

 

 

 

 

 

 

Low

24

0.00271

0.00331

33

3.2

[1 g/L]

 

 

 

 

 

 

48

0.00345

 

 

3.2

 

 

 

 

 

 

 

72

0.00378

 

 

3.2

 

 

 

 

 

 

 

 

 

 

 

 

High

24

0.00291

0.00283

21

2.5

[10 g/L]

 

 

 

 

 

 

48

0.00250

 

 

2.5

 

 

 

 

 

 

 

72

0.00308

 

 

2.5

 

 

 

 

 

 

Conclusions:
The water solubility of the substance at 20°C, at low and high loading rate, was determined to be 0.749 and 3.40 g/L based on the mono-ester and 0.00331 and 0.00283 g/L based on the di-ester.
Executive summary:

The water solubility of the substance was determined using the slow-stirring-flask method based on EC A.6, OECD 105 and OPPTS 830.7840. The study was performed directly at the test temperature of 20°C. Since the test item is an UVCB substance, the main study was performed at loading rates of 1 g/L (low loading rate) and of 10 g/L (high loading rate).

Quantification was performed by UPLC-MS/MS. The pH of the aqueous samples was 3.2 and 2.5, at the low and high loading rate, respectively.

The water solubility of the substance at 20°C, at low and high loading rate, was determined to be 0.749 and 3.40 g/L based on the mono-ester and 0.00331 and 0.00283 g/L based on the di-ester.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2020
Report date:
2020

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
2016
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
1995
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Version / remarks:
1996
Deviations:
no
GLP compliance:
yes
Type of method:
estimation method (solubility ratio)
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
Salts of phosphoric acid, 2-ethylhexyl esters with C16-18 (even numbered) and C18-unsaturated-alkylamines
EC Number:
949-859-1
Molecular formula:
not applicable
IUPAC Name:
Salts of phosphoric acid, 2-ethylhexyl esters with C16-18 (even numbered) and C18-unsaturated-alkylamines
Test material form:
liquid
Details on test material:
- Appearance: Clear yellow liquid
- Storage condition: At room temperature
Specific details on test material used for the study:
the substance is surface active

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Remarks on result:
not determinable
Details on results:
Because there are no exact values (n-octanol solubility: >1 kg/L), the partition coefficient could not be calculated using the estimation method either. It is therefore technically not possible to determine the partition coefficient of this substance.

Applicant's summary and conclusion

Conclusions:
It is technically not possible to determine the partition coefficient of this substance.


Executive summary:

Because the substance is a surface active UVCB substance, the HPLC method, the calculation method and the shake-flask method are not applicable. It was therefore investigated whether the log Pow of the substance could be estimated from the ratio n-octanol solubility and water solubility. Because there were no exact values (n-octanol solubility: >1 kg/L), the partition coefficient could not be calculated using the estimation method either. It is therefore technically not possible to determine the partition coefficient of this substance.