esterification product of 2-hydroxypropane-1,3-diyl-bis(2-methylprop-2-enoate) and 3-hydroxypropane-1,2-diyl-bis(2-methylprop-2-enoate) and diphosphorus pentoxide

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

25 Oct 2001 - 31 Jan 2002

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Guideline study under GLP. However, the study reports a lumped Log Kow for two distinct components and the test was conducted without buffering to control pH.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2002

Report date:

2002

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

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:

1224866-76-5

Cas Number:

1224866-76-5

IUPAC Name:

1224866-76-5

Details on test material:

- Name of test material (as cited in study report): Glypho
- Substance type: pure active substance
- Physical state: liquid
- Stability under test conditions: Stable
- Storage condition of test material: Refrigeration at ca. 4°C
- Other: bottles not to be filled > 90%, oxygen inhibits polymerisation

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

-0.2

Temp.:

21 °C

pH:

>= 3 - <= 4

Details on results:

std dev: ±0.075. Lumped log Kow

Any other information on results incl. tables

In water solubility study, pH of saturated aqueous solution (63.2 g/L) was 1.25 - 1.3. Recovery of test substance range from 79% to 93 % (Table 3).

Table 1, Setup of octanol:water partition coefficient study
Sample number	Volume of n-octanol phase (mL)	Volume of aqueous phase (mL)	Mass of test substance (mg)
1	15	30	13.7
2	15	30	13.7
3	22.5	22.5	20.5
4	22.5	22.5	20.5
5	30	15	27.3
6	30	15	27.3

Table 2, Results of octanol:water partition coefficient
Sample number	Concentration of test substance		Kow	log Kow	Final pH
	n-octanol phase (µg/mL)	aqueous phase (µg/mL)
1	221.038	308.490	0.717	-0.14	4
2	214.764	300.269	0.715	-0.15	3
3	289.882	522.320	0.555	-0.26	3
4	266.573	491.639	0.542	-0.27	3
5	354.710	736.323	0.482	-0.32	3
6	388.023	764.254	0.508	-0.29	3
Average				-0.2
Standard deviation				0.075

Table 3, Mass balance in octanol:water partition coefficient study
Sample number	Mass of test substance		Total mass recovered (mg)	Total mass added (mg)	Percent recovery
	n-octanol phase (mg)	aqueous phase (mg)
1	3.3	9.3	12.6	13.7	92
2	3.2	9.0	12.2	13.7	90
3	6.5	11.8	18.3	20.5	89
4	6.0	11.1	17.1	20.5	83
5	10.6	11.0	21.7	27.3	79
6	11.6	11.5	23.1	27.3	85

Applicant's summary and conclusion

Conclusions:

The log Pow of CAS# 1224866-76-5 is -0.2 at pH 3-4, 21 °C

Executive summary:

The log Pow of CAS# 1224866-76-5 was determined by shake-flask method with HPLC detection. Test substance was dissolved in water-saturated n-octanol and allowed to partition in duplicate between the organic phase and an n-octanol-saturated aqueous phase in 1:2, 1:1 and 2:1 volume ratios. The aqueous phase was unbuffered , with a final pH range in the aqueous phase of 3-4. Concentration of test substance was measured in each phase. Two peaks in each chromatogram were integrated and the peak areas summed for quantification. Total recovery of test substance ranged from 79% to 92%. The log Pow of CAS# 1224866-76-5 is -0.2 at pH 3-4, 21 °C. The study was conducted according to generally accepted international testing guidelines under GLP criteria. However, the test substance is pH active and the test solutions were not buffered to either acidic pH to keep the test substance in the neutral state, or to conduct the test at physiologically relevant pH. Also, the lumped log Kow does not allow an assessment of differences in partitioning between the two components. Therefore, this study is classified as reliable with restrictions. It may be used for PBT Analysis, Classification & Labeling, and Risk Assessment.