2-[(3S)-2,6-dioxooxan-3-yl]isoindole-1,3-dione

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From 03 June 2016 to 11 November 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Cross-reference

Reason / purpose for cross-reference:

reference to other study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2016

Report date:

2016

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Version / remarks:

2008

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

1995

Deviations:

no

Test guideline 3

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:

flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

2-[(3S)-2,6-dioxooxan-3-yl]isoindole-1,3-dione

EC Number:

607-813-5

Cas Number:

25830-77-7

Molecular formula:

C13 H9 N O5

IUPAC Name:

2-[(3S)-2,6-dioxooxan-3-yl]isoindole-1,3-dione

Test material form:

solid

Details on test material:

- Appearance: white solid
- Storage conditions: in refrigerator (2-8°C) protected from light

Study design

Analytical method:

other: ultra-performance liquid chromatography

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

0.25

Temp.:

20 °C

pH:

>= 3.6 - <= 3.7

Details on results:

- The analysed concentration of the stock solution was 1.03 g/L; nominal quantity in each test sample was 2.10 mg. Recoveries: 100% to 02%.
- No test item was detected in the pretreated samples from the blank mixture with the exception of first analysis of n-octanol phase pretreated sample from the blank mixture. It was considered that it has no significant effect on the results of the test samples since in the duplicate injection no test item was found.
- The log Pow values were within the criterion range of ± 0.3 log units (see table below)

Any other information on results incl. tables

Table: Shake-flask results

  

Ratio n-octanol : water [v:v]	Analysed concentration [g/L]		Pow		log Pow	pH
	n-octanol	water	individual	mean
1:1	0.227	0.124	1.83	1.83	0.26	3.6
	0.223	0.122	1.83		0.26	3.6
1:2	0.254	0.134	1.90	1.92	0.28	3.6
	0.256	0.132	1.94		0.29	3.6
2:1	0.200	0.128	1.57	1.62	0.20	3.6
	0.199	0.119	1.67		0.22	3.7
Mean			1.8		0.25
Standard deviation			0.14

 

 

Applicant's summary and conclusion

Conclusions:

The log Pow at 20°C was determined to be 0.25.

Executive summary:

The partition coefficient of the substance was determined using the shake-flask method in a GLP study according to EC A.8, OECD 107 and OPPTS 830.7550. Quantitative analysis was performed by UPLC. Recoveries were in the range of 100 -102%. The pH of the aqueous phases was 3.6 -3.7. The log Pow at 20°C was determined to be 0.25.