[No public or meaningful name is available]

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

other: Expert Statement supported by measurement.

Adequacy of study:

key study

Study period:

5 - 8 December 2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Well documented expert statement supported by experimental data

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:

06 - 14 November 2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

1995

Deviations:

yes

Remarks:

see principles of method if other than guideline

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Version / remarks:

Regulation (EC) No 440/2008

Deviations:

yes

Remarks:

see principles of method if other than guideline

Principles of method if other than guideline:

Due to the high water solubility of the test item, the present study was conducted according to a modified TG OECD 105 design. Instead of equilibrating substantial amounts of test item (about five times in excess) with water by stirring over several days and subsequently separating the test item from the saturated solution, water was added in a stepwise procedure to a defined amount of test item until complete dissolution occurred.

GLP compliance:

yes (incl. QA statement)

Remarks:

determination of total phosphorus was performed by a third laboratory under the QA system ISO/IEC 17025 and is therefore excluded from the statement of GLP compliance

Type of method:

flask method

Key result

Water solubility:

>= 882 g/L

Conc. based on:

test mat. (dissolved fraction)

Temp.:

22 °C

pH:

4

Details on results:

Preliminary test
The preliminary test indicated a water solubility of >1000 g/L, as ca. 0.1 g were completely dissolved in 0.1 mL of ultra-pure water.

Main test
The results are given in the table in "any other information on results". The water solubility was determined as the mean of the triplicate test assays analysed. As this method does not ensure complete saturation of the solution, it is given as minimum value in mass per volume of solution. The test is satisfactory, if the concentrations of the three vessels do not differ by more than 15%.

Analytical determinations:

Test vessel	pH	Determined total phosphorous concentrations (g/L)	Determined test concentrations (g/L)*
No. 1	4	104	884
No. 2	4	103	875
No. 3	4	105	888
		Overall Mean	882

*Using a total phosphorous content of 11.77%

The concentrations of the three vessels differed by 1% (validity criterion given by OECD is met).

Conclusions:

The water solubility of Fructose-1,6-Diphosphate, raw: Glucose anaerobically fermen-ted by Saccharomyces cerevisiae, concentrated, phosphorylated (CAS no. 944-754-7) was determined according to a modified TG OECD 105 design. The water solubility of the test item at 22°C was >=882 g/L. The pH of the aqueous samples was 4.

Executive summary:

The water solubility of the test item “Fructose-1,6-Diphosphate, raw: Glucose anaerobically fermented by Saccharomyces cerevisiae, concentrated, phosphorylated“ was determined according to a modified TG OECD 105 design. To this end, increasing volumes of water were added in a stepwise procedure, to approximately 1 g of the test item at 22 ± 2 °C until complete dissolution, which occurred after addition of 0.6 mL of ultra-pure water. The concentration of test item was subsequently determined by total phosphorous analysis.

The determined water solubility of the test item is >=882 g/L at pH 4 and at 22 °C.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2018

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

1995

Deviations:

not applicable

Remarks:

not applicable for expert statement

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Version / remarks:

Regulation (EC) No 440/2008

Deviations:

not applicable

Remarks:

not applicable for expert statement

Principles of method if other than guideline:

The objective of this expert statement was to assess the log POW of Fructose-1,6-Diphosphate, raw: Glucose anaerobically fermented by Saccharomyces cerevisiae, concentrated, phosphorylated by consideration of both, theoretical as well as experimental data.

Other quality assurance:

ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)

Type of method:

flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Fructose-1,6-Diphosphate, raw: Glucose anaerobically fermented by Saccharomyces cerevisiae, concentrated, phosphorylated

Molecular formula:

Molecular formula of the eponymous compound: C6H14O12P2

IUPAC Name:

Fructose-1,6-Diphosphate, raw: Glucose anaerobically fermented by Saccharomyces cerevisiae, concentrated, phosphorylated

Test material form:

solid

Details on test material:

Batch No.: 18224600

Study design

Analytical method:

photometric method

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

< 0

Temp.:

22 °C

pH:

>= 5 - <= 9

Details on results:

Flask method
It was not possible to determine the log POW value of the test item “Fructose-1,6-Diphosphate, raw: Glucose anaerobically fermented by Saccharomyces cerevisiae, concentrated, phosphorylated”, as the determination of the test item concentrations was based on the analysis of total phosphorous, which could only be conducted reliably in the aqueous phase.
However, the experimental data obtained in this study demonstrates that the test item concentrations in the 1-octanol phase must have been negligibly low, as the mass balance calculation based on the aqueous phase alone resulted in recoveries of 106% to 108% (i.e. a log Pow of 0 would correspond to recoveries of about 50%).

Any other information on results incl. tables

Ratio n-octanol:water (v:v)	Phase	Solvent volume (L)		Determined phosphorous concentration (mg/L)	Determined test item concentration (mg/L)*	Mass balance: Nominal amount of test item(mg)	Mass balance: Total found** (mg)	Mass balance: Recovery rate(%)***
Ratio 1:4_A	1-Octanol Aqueous buffer	0.020 0.080	n.d. 318		n.a. 2698	200	216	108
Ratio 1:4_B	Octanol Aqueous buffer	0.020 0.080	n.d. 313		n.a. 2655	200	212	106
Ratio 1:9_A	1-Octanol Aqueous buffer	0.010 0.090	n.d. 318		n.a. 2698	225	243	108
Ratio 1:9_B	1-Octanol Aqueous buffer	0.010 0.090	n.d. 318		n.a. 2698	225	243	108
Ratio 1:19_A	1-Octanol Aqueous buffer	0.005 0.095	n.d. 315		n.a. 2676	238	254	107
Ratio 1:19_B	1-Octanol Aqueous buffer	0.005 0.095	n.d. 313		n.a. 2655	238	252	106

*Calculated using a total phosphorous content of 11.77% in the test item

**Determined test item concentration in aqueous phase x solvent volume of aqueous phase

***Percentage of total determined in the aqueous phase / nominal introduced into the system

n.d.: Not determined

n.a.: Not applicable

Further remarks

Additional evidence for the polarity of the test item and thus a corresponding low log POW value is the water solubility of the test item, which is >=882 g/L (as determined in the study on water solubility, see cross-ref).

Applicant's summary and conclusion

Conclusions:

The experimental data provided in this expert statement illustrate that the test item “Fructose-1,6-Diphosphate, raw: Glucose anaerobically fermented by Saccharomyces cerevisiae, concentrated, phosphorylated” most likely has a log POW significantly below zero in the environmentally relevant pH range of 5 to 9.

Executive summary:

It was the aim of this study to assess the log POW of the test item “Fructose-1,6-Diphosphate, raw: Glucose anaerobically fermented by Saccharomyces cerevisiae, concentrated, phosphorylated”. To this end, experimental data were assembled as presented in this study. A test to determine the log POW according to TG OECD 107 was performed: aqueous buffer solution with a mean pH of 7.1, 1-octanol and the test item were equilibrated in test vessels by shaking, applying three different volume ratios of the two solvents. The analysis of the test item concentrations was based on total phosphorous, which could only be conducted reliably in the aqueous phase. As the solubility of the test item in 1-octanol is very likely to be poor, no measurements were performed in the 1-octanol phase and consequently no log POW values could be calculated. The data obtained demonstrate that the test item concentrations in the 1-octanol phase must have been negligibly low, as the mass balance calculation based on the aqueous phase alone resulted in recoveries of 106% to 108% (i.e. a log Pow of 0 would correspond to recoveries of about 50%).

Additional evidence for the polarity of the test item and thus a corresponding low log POW value is the water solubility of the test item, which is >=882 g/L.

The experimental data provided in this expert statement illustrate that “Fructose-1,6-Diphosphate, raw: Glucose anaerobically fermented by Saccharomyces cerevisiae, concentrated, phosphorylated” most likely has a log POW significantly below zero in the environmentally relevant pH range of 5 to 9.