Inositol phosphates

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From April 07, 2009 to May 13, 2009

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

The study was conducted according to EU Method A.8 (Partition Coefficient). GLP compliance is claimed through compliance with UK Good Laboratory Practice standards [Schedule 1, Good Laboratory Practice Regulations 1999 (SI 1999/3106 as amended by SI 2004/0994)].

Justification for data waiving:

other:

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to same study

Cross-reference 2

Reason / purpose for cross-reference:

reference to other study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2009

Report date:

2009

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Principles of method if other than guideline:

Not applicable

GLP compliance:

yes (incl. QA statement)

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Inositol phosphates

EC Number:

700-206-7

Molecular formula:

As this substance is a UVCB substance and consists varying degree of components, a single molecular formula is not applicable

IUPAC Name:

Inositol phosphates

Constituent 2

Reference substance name:

Synthetic inositol phosphates

IUPAC Name:

Synthetic inositol phosphates

Details on test material:

- Name of test material (as cited in study report): Synthetic Inositol phosphates
- Physical state: Amber coloured liquid
- Lot/batch No.: 95816206JH-012
- Storage condition of test material: Room temperature in the dark

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Partition coefficient 1

Type:

Pow

Partition coefficient:

0.004

Temp.:

21 °C

pH:

ca. 2

Partition coefficient 2

Type:

log Pow

Partition coefficient:

-2.35

Temp.:

21 °C

pH:

ca. 2

Details on results:

See relevant text and tables 2 and 3 under 'Remarks on results including tables and figures'

Any other information on results incl. tables

Preliminary estimate

Solubility in n-octanol: < 1.50 X 10^-3 % w/w

Solubility in water: > 50.1 % w/w

Partition coefficient: < 2.99 X 10^-5

Log₁₀P_ow: < -4.52

 

Definitive test

Calibration curve for aqueous & organic phase: See attached word document titled "Calibration curve".

Table 2: Total weights (mg) and analysed concentration (mg/L) of the respective phases

 

Sample no.	Total weight (mg)*	Organic Phase		Aqueous phase
		Analysed concentration (mg/L)	Weight (mg)Ψ	Analysed concentration (mg/L)	Weight (mg)	pH
1	307	46.1	13.8	1.03 X 10^4	308	1.9
2	307	45.3	13.6	1.03 X 10^4	309	1.8
3	184	40.0	14.4	1.05 X 10^4	189	1.8
4	184	40.0	14.4	1.05 X 10^4	189	1.8
5	81.9	34.5	11.0	1.12 X 10^4	89.2	1.8
6	81.9	34.2	10.9	1.11 X 10^4	88.5	1.8

* From analysis of the stock solution,

^ΨFrom analysis of the respective phase

pH of n-octanol saturated water: 5.7

pH of stock solution: 1.8

Temperature: 21.0 ± 0.5 °C

 

Table 3: Partition coefficient determined for each sample

 

Sample no.	Organic/Aqueous Volume Ratio	Partition coefficient	Log10Pow	Mean Partition coefficient
1	10:1	4.49 X10^-3	-2.35	4.45 X 10^-3
2		4.41 X10^-3	-2.36
3	20:1	3.82 X 10^-3	-2.42	3.81 X 10^-3
4		3.81 X 10^-3	-2.42
5	40:1	3.09 X 10^-3	-2.51	3.09 X 10^-3
6		3.09 X 10^-3	-2.51

 

The partition coefficient of the test material was determined to be 4.49 x 10 ^-3 at 21.0 ± 0.5 °C, log₁₀ P_ow, -2.35.

Applicant's summary and conclusion

Conclusions:

The partition coefficient of the test material was determined to be 4.49 x 10-3 at 21.0 ± 0.5°C, log10 Pow value of -2.35.

Executive summary:

A study was conducted to determine the partition coefficient of synthetic inositol phosphates using the shake-flask method, EU Method A8 Partition Coefficient.

The test material was dissolved in an n-octanol/water system in separating flasks and shaken for 5 min by inversion of the flasks through approximately 180°. After separation, aliquots of each phase were analysed by high performed liquid chromatography (HPLC).

 

The partition coefficient of the test material was determined to be 4.49 x 10-3 at 21.0 ± 0.5 °C with a log₁₀P_ow value of -2.35.