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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2012-11-06 to 2012-12-05
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method A.6 (Water Solubility)
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
GLP compliance:
yes
Type of method:
flask method
Water solubility:
<= 0.002 g/L
Temp.:
20 °C
pH:
6.8
Remarks on result:
other: Shaking for 48 hours
Details on results:
On completion of the equilibration period, the samples were clear and colorless with excess test item present. After centrifugation, the supernatant was taken for analysis. The supernatant was visually observed to be clear/colorless and free from un-dissolved test item.
It was observed that the duplicate results for each of the three samples were somewhat inconsistent. This may have been in part due to variability in the extraction procedure or that the entire excess test item had not been removed from the samples even though they visually appeared to. For this reason the results were taken as limit values based on the highest result as a worst case scenario. Based on the representative structure of the test item, the water solubility
would be expected to be very low.
To investigate the variable results further, additional duplicate aliquots of the three samples were re-centrifuged and passed through a 0.2 μm filter. After extraction they were analyzed as previously. Curiously no test item peak was evident in the sample extracts. This suggested that either any excess test item present was removed by filtration or that the test item adsorbed to the filter. Although, in either case these results suggested the water solubility of the test item is very low.
No peak at the retention time of the test item was observed in the matrix blanks.
Conclusions:
Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
The water solubility of the test item has been determined to be less than or equal to 2.04 x 10-3 g/L of solution at 20.0 ± 0.5 °C.
Executive summary:

Method

The determination was carried out using the flask method, designed to be compatible with Method A6 Water Solubility of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.

The test system consists of purified water.

Conclusion

The water solubility of the test item has been determined to be less than or equal to 2.04 x 10-3 g/L of solution at 20.0 ± 0.5 °C.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
1999-01-20 to 1999-04-30
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
GLP - Guideline study, tested with the source substance 131459-39-7. In accordance to the ECHA guidance document "Practical guide 6: How to report read-across and categories (March 2010)", the reliability was changed from RL1 to RL2 to reflect the fact that this study was conducted on a read-across substance.
Qualifier:
according to
Guideline:
EU Method A.6 (Water Solubility)
GLP compliance:
yes (incl. certificate)
Remarks:
Department of Health of the Government of the United Kingdom
Type of method:
flask method
Water solubility:
< 0.353 mg/L
Temp.:
20 °C
pH:
5.6 - 5.9
Remarks on result:
other: Reported value given as limit value.

Preliminary test

The preliminary estimate of water solubility was 1.4 x 10 -3 g/L.

Definitive test

The mean total peak areas relating to the standard and sample solutions are shown in table below:

Solutiuon

Mean total peak area

Standard 50.4 mg/L

1.737 x 105

Standard 50.1 mg/L

1.739 x 105

Sample 1A

6.797 x 103

Sample 1B

3.750 x 104

Sample 3A

4.514 x 103

Sample 3B

1.693 x 104

Standard 50.8 mg/L

1.022 x 105

Standard 52.1 mg/L

1.078 x 105

Sample 2A

3.585 x 104

Sample 2B

3.236 x 104

The concentration (g/L) of test material in the sample solutions is shown in table below:

Sample number

Time shaken at ~ 30 °C (hours)

Time equilibrated at 20 °C (hours)

Concentration (g/L)

Solution pH

1

24

24

< 2.17 x 10-4

5.6

2

48

24

< 3.53 x 10-4

5.9

3

72

24

< 9.79 x 10-5

5.6

Due to the very low levels of test material found in the sample solutions the results have been tabulated as limit values. The overall solubility is reported as a limit value (i.e. less than sample 2).

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method, peer-reviewed.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
EPI Suite, WSKOW v 1.42
GLP compliance:
no
Type of method:
other: QSAR
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not given; QSAR determination

Water Sol from Kow (WSKOW v1.42) Results:

========================================

 

Water Sol: 4.269e-008 mg/L

 

SMILES : C(CC)(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)C

C(C)(C)(C))

CHEM  : Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1

-oxohexyl)oxy]methyl]-1,3-propanediyl] ester

MOL FOR: C33 H62 O6

MOL WT : 554.86

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 11.56

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 11.56

 

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

(used when Melting Point NOT available)

 

Correction(s):        Value

--------------------  -----

No Applicable Correction Factors

 

Log Water Solubility (in moles/L) : -13.114

Water Solubility at 25 deg C (mg/L): 4.269e-008

 

Conclusions:
Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: GLP-Guideline study with restrictions (determination of water solubility from the aqueous phase in determination of log Pow).
Qualifier:
according to
Guideline:
other: OECD 107
Principles of method if other than guideline:
The water solubility is deduced from the detection of the test substance in the aqueous phases during determination of log Pow.
The measurements were made with GC-FID.
GLP compliance:
yes
Type of method:
flask method
Water solubility:
< 0.3 mg/L
Temp.:
22 °C
Remarks on result:
other: The solubility of the test substance is less than the detection limit of GC-FID, which is stated to be 0.3 mg/L (given in 0.3 µg/mL).

No data given for pH.

The solubility of the test substance is less than the detection limit of GC-FID, which is stated to be 0.3 µg/mL (i.e. 0.3 mg/L).

Endpoint:
water solubility
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: analogue substance
Justification for type of information:
Determination of water solubility is not required because available data indicate that structural variation does not influence test results or adverse effect profile (see read-across and category justifications attached in Section 13).
Reason / purpose:
read-across source
Key result
Water solubility:
<= 0.002 g/L
Temp.:
20 °C
pH:
6.8
Remarks on result:
other: shaking for 48 hours

Description of key information

Water solubility of the analogue test item has been determined to be less than or equal to 2.04 x 10-3 g/L of solution at 20.0 ± 0.5 °C.

Key value for chemical safety assessment

Water solubility:
0.002 g/L
at the temperature of:
20 °C

Additional information

There is no specific data on the substance. Read-across to the physico-chemical properties ofHexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1-oxohexyl)oxy]methyl]-1,3-propanediyl] ester (EC 613-848-7, CAS65870-94-2), Fatty acid polyols (Fatty acids, C5-9, esters with pentaerythritol (EC 270-290-3, CAS 68424-30-6) and Decanoic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol octanoate (EC 234-392-1, CAS 11138-60-6)) and their analogues is applicable based on the similarity in structure and physico-chemical properties. The justification for read-across is presented in Section 13 Assessment reports- Read-across justification.

The water solubility of EC 613 -848 -7 has been determined to be less than or equal to 2.04 x 10-3 g/L of solution at 20.0 ± 0.5 °C.

During the study (Fox 2013) it was observed that the duplicate results for each of the three samples were somewhat inconsistent. This may have been in part due to variability in the extraction procedure or that the entire excess test item had not been removed from the samples even though they visually appeared to. For this reason the results were taken as limit values based on the highest result as a worst case scenario. Based on the representative structure of the test item, the water solubility would be expected to be very low. This would correlate to the observed low water solubility of the read-across substances summarised below:

Water solubility is a property which generally decreases with increasing chain length and increasing molecular weight, respectively. EC 613-848-7 has a molecular weight of 554.45, which is comparable with EC 234-392-1. The water solubility of EC 234-392-1 is less than the detection limit of GC-FID, which is stated to be 0.3 µg/mL (i.e. 0.3 mg/L).

The solubility of CAS-No. 131459-39-7 (3,5,5-trimethylhexanoic acid mixed tetraesters with pentaerythritol and valeric acid) < 1 mg/L (0.353 mg/L at 20 °C).

Taken on a weight of evidence approach the actual water solubility of the test substance can be expected to be equal to or less than 1 mg/L.