Reaction mass of 1,1'-(2,2,4-trimethylhexane-1,6-diyl)bis-1H-pyrrole-2,5-dione and 1H-Pyrrole-2,5-dione, 1,1'-(2,4,4-trimethyl-1,6-hexanediyl)bis-

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2008-06-10 to 2008-12-02

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

1995

Deviations:

yes

Remarks:

see "Overall remarks, attachments"

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

yes

Remarks:

see "Overall remarks, attachments"

GLP compliance:

yes (incl. QA statement)

Remarks:

Food and Consumer Product Safety Authority (VWA), Den Haag, The Netherlands

Type of method:

flask method

Key result

Water solubility:

0.071 g/L

Temp.:

20 °C

pH:

7.3

Preliminary test

The content of test substance dissolved in the water sample was 0.085 g/L.

Main study

The results for the samples taken at 24, 48 and 72 hours are given in the following table:

 

Stirring time [hours]	Analysed concentration [g/L]	Mean [g/L]	MD   [%]	pH
24	0.0678	0.0707	12	7.1
48	0.0678			7.3
72	0.0763			7.3

 

The maximum difference (MD) of the mean concentrations determined in the 24, 48 and 72 hour test samples was < 15%. According to the guidelines, the water solubility of the test substance is given as the mean value of the mean analysed concentrations.

Conclusions:

A water solubility of 0.0707 g/L at 20 °C ± 0.8 °C and pH ca. 7 was measured for the test item (OECD Guideline 105, flask method).

Reference 2

Endpoint:

water solubility

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Justification for type of information:

Software used: ACD / Percepta von ACD /Labs 2012 Release (Build 2076, 25. July 2012)
SMILES used as inoput:
O=C(C=C1)N(CC(C)CC(C)(C)CCN2C(=O)(C=CC2(=O)))C1(=O)
O=C(C=C1)N(CC(C)(C)CC(C)CCN2C(=O)(C=CC2(=O)))C1(=O)

Qualifier:

equivalent or similar to guideline

Guideline:

other: QSAR estimation used

Deviations:

no

Principles of method if other than guideline:

QSAR software ACD/Percepta from ACD/Labs 2012 Release (Build 2076, 25. July 2012) used for estimation of the results.

GLP compliance:

no

Type of method:

other: QSAR estimation used

Key result

Water solubility:

57.9 mg/L

Temp.:

25 °C

pH:

>= 0 - <= 14

Remarks on result:

other: the same values were calculated for both constituents at all pH

Constituent 01

Solubility in pure water (at pH = 7.00): 57.9 mg/L

pH = 1.7 (Stomach): 57.9 mg/L

pH = 4.6 (Duodenum): 57.9 mg/L

pH = 6.5 (Jejunum and Ileum): 57.9 mg/L

pH = 7.4 (Blood): 57.9 mg/L

pH = 8.0 (Colon): 57.9 mg/L

 

Constituent 02

Solubility in pure water (at pH = 7.00): 57.9 mg/L

pH = 1.7 (Stomach): 57.9 mg/L

pH = 4.6 (Duodenum): 57.9 mg/L

pH = 6.5 (Jejunum and Ileum): 57.9 mg/L

pH = 7.4 (Blood): 57.9 mg/L

pH = 8.0 (Colon): 57.9 mg/L

Conclusions:

A water solubility of 57.9 mg/L was calculated for both constituents of the substance at all pH values (ACD/Percepta from ACD/Labs 2012 Release (Build 2076, 25. July 2012))

Description of key information

Water solubility = 0.0707 g/L at 20 °C ± 0.8 °C and pH ca. 7 (OECD Guideline 105, flask method).

Key value for chemical safety assessment

Water solubility:

70.7 mg/L

at the temperature of:

20 °C

Additional information

The QSAR estimation supports the experimental results: 57.9 mg/L