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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:
31 Oct 2014 - 13 Jan 2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment
Remarks:
GLP Guideline study with acceptable restrictions (limit of quantification very high resulting from the chosen analytical method)
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
GLP compliance:
yes (incl. QA statement)
Remarks:
The Department of Health of the Government of the United Kingdom
Type of method:
flask method
Key result
Water solubility:
< 10 mg/L
Temp.:
20 °C
pH:
6.95

Calibration data:

Concentration (g/L)

Absorbance 1

Absorbance 2

Mean Absorbance

0.0186

0.042

0.042

0.042

0.0371

0.063

0.062

0.063

0.0743

0.103

0.103

0.103

0.0929

0.127

0.130

0.129

0.1857

0.224

0.224

0.224

0.3714

0.442

0.442

0.442

0.7428

0.854

0.853

0.854

0.9285

1.062

1.062

1.062

m = 1.1216; C = 0.0210; r² = 0.9999

Comment:

100 mg of test substance was transferred to a 100 mL flask and 100 mL water added (conc 1 g/L). The sample was shaken by hand to give an opaque milky white solution. A second sample was prepared by transferring 10 mg of test substance to a 100 mL flask and adding 100 mL water (conc 0.1 g/L). The sample was shaken by hand to give a semi-transparent solution.

22/10/2014

The shake flask method of determining water solubility was used. 1000 µL of test substance was transferred to a 100 mL flask and 100 mL water added (conc 10 g/L). The sample was mechanically shaken at 30 °C for 72 hours.

23/10/2014

1000 µL of test substance was transferred to a 100 mL flask and 100 mL water added (conc 10 g/L). The sample was mechanically shaken at 30 °C for 48 hours.

24/10/2014

1000 µL of test substance was transferred to a 100 mL flask and 100 mL water added (conc 10 g/L). The sample was mechanically shaken at 30 °C for 24 hours.

25/10/2014

Samples stopped shaking at 16:00 hrs and were allowed to cool to room temperature.

27/10/2014

All three samples remained as a milky white suspension 40 hours after shaking finished.

28/10/2014

100 mL of water (in each of three flasks labelled D1; D2 & D3) was saturated with 1 mg of test material (in each flask). The flasks were subjected to slow shaking (100 rpm) for 24, 48 and 72 hours respectively, then allowed to equilibrate for 48 hours. The supernatant from each flask was analysed but no detection within the linear range of the calibration was obtained. Because there was excess of sample on the surface of all three solutions, the solubility of the test substance has therefore been reported as <10 mg/L.

Conclusions:
The water solubility of the test substance was determined to be < 10 mg/L at 20 °C.
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
8- 18 Feb 2012
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
Deviations:
no
GLP compliance:
no
Type of method:
column elution method
Key result
Water solubility:
< 0.15 mg/L
Conc. based on:
test mat.
Temp.:
20 °C
pH:
>= 6.4 - <= 6.7
Remarks on result:
other: pH of HPLC water: 7.4
Details on results:
The water solubility of the read across substance (CAS 84988-75-0) was determined to be < 0.15 mg/L at 20 °C

 

Sample

Sampling time

pH

Concentration (mg/Ll

Run 1: Flow rate 25 mL/h

1

25

6.8

< 0.15

2

50

6.7

< 0.15

3

75

6.7

< 0.15

4

100

6.6

< 0.15

5

125

6.7

< 0.15

6

150

6.6

< 0.15

7

175

6.7

< 0.15

8

200

6.7

< 0.15

Run 2: Flow rate 125 mL/h

1

25

6.4

< 0.15

 

2

50

6.5

< 0.15

 

3

75

6.5

< 0.15

 

4

100

6.5

< 0.15

 

5

125

6.5

< 0.15

 

6

150

6.5

< 0.15

 

7

175

6.4

< 0.15

 

8

200

6.6

< 0.15

Mean of all concentration values:

< 0.15
Conclusions:
The water solubility of the read across substance (CAS 84988-75-0) was determined to be < 0.15 mg/L at 20 °C
Endpoint:
water solubility
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Study period:
8- 18 Feb 2012
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
Please refer section 13 for read across justification.
Reason / purpose for cross-reference:
read-across source
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
Deviations:
no
GLP compliance:
no
Type of method:
column elution method
Key result
Water solubility:
< 0.15 mg/L
Conc. based on:
test mat.
Temp.:
20 °C
pH:
>= 6.4 - <= 6.7
Remarks on result:
other: pH of HPLC water: 7.4
Details on results:
The water solubility of the read across substance (CAS 84988-75-0) was determined to be < 0.15 mg/L at 20 °C

 

Sample

Sampling time

pH

Concentration (mg/Ll

Run 1: Flow rate 25 mL/h

1

25

6.8

< 0.15

2

50

6.7

< 0.15

3

75

6.7

< 0.15

4

100

6.6

< 0.15

5

125

6.7

< 0.15

6

150

6.6

< 0.15

7

175

6.7

< 0.15

8

200

6.7

< 0.15

Run 2: Flow rate 125 mL/h

1

25

6.4

< 0.15

 

2

50

6.5

< 0.15

 

3

75

6.5

< 0.15

 

4

100

6.5

< 0.15

 

5

125

6.5

< 0.15

 

6

150

6.5

< 0.15

 

7

175

6.4

< 0.15

 

8

200

6.6

< 0.15

Mean of all concentration values:

< 0.15
Conclusions:
The water solubility of the read across substance (CAS 84988-75-0) was determined to be < 0.15 mg/L at 20 °C
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
26 Jan - 13 Feb 2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Remarks:
Guideline study, tested with the source substance Decanoic acid, mixed diesters with octanoic acid and propylene glycol (CAS No. 68583-51-7). According to the ECHA guidance document “Practical guide 6: How to report read-across and categories (Dec 2012)”, the reliability was changed from RL1 to RL2 to reflect the fact that this study was conducted on a read-across substance.
Justification for type of information:
Please refer section 13 for read across justification.
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
GLP compliance:
no
Type of method:
column elution method
Key result
Water solubility:
< 0.05 mg/L
Temp.:
20 °C
pH:
>= 5.6 - <= 7.4

 

Sample

Sampling time [mL]

pH

Concentration [mg/L]

Run 1: Flow rate 25 mL/h

1

25

6.7

< 0.05

2

50

6.6

< 0.05

3

75

6.7

< 0.05

4

100

6.6

< 0.05

5

125

6.6

< 0.05

6

150

6.6

< 0.05

7

175

6.6

< 0.05

8

200

6.6

< 0.05

Run 2: Flow rate 12.5 mL/h

1

25

7.4

< 0.05

 

2

50

6.3

< 0.05

 

3

75

5.6

< 0.05

 

4

100

5.6

< 0.05

 

5

125

5.5

< 0.05

 

6

150

5.8

< 0.05

 

7

175

5.7

< 0.05

 

8

200

5.7

< 0.05

Mean of all concentration values:

< 0.05

The calibration curve fits over the whole working range from 0.05 – 4.5 mg/L with r²=1.000 (linear fit).

In course of the recovery experiment, an average recovery rate of 116% was determined.

Conclusions:
The water solubility of the test substance (CAS 68583-51-7) was determined to be < 0.5 mg/L at 20 °C.
Endpoint:
water solubility
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
supporting study
Study period:
26 Jan - 13 Feb 2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Remarks:
Guideline study, tested with the source substance Decanoic acid, mixed diesters with octanoic acid and propylene glycol (CAS No. 68583-51-7). According to the ECHA guidance document “Practical guide 6: How to report read-across and categories (Dec 2012)”, the reliability was changed from RL1 to RL2 to reflect the fact that this study was conducted on a read-across substance.
Justification for type of information:
Please refer section 13 for read across justification.
Reason / purpose for cross-reference:
read-across source
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
GLP compliance:
no
Type of method:
column elution method
Key result
Water solubility:
< 0.05 mg/L
Temp.:
20 °C
pH:
>= 5.6 - <= 7.4

 

Sample

Sampling time [mL]

pH

Concentration [mg/L]

Run 1: Flow rate 25 mL/h

1

25

6.7

< 0.05

2

50

6.6

< 0.05

3

75

6.7

< 0.05

4

100

6.6

< 0.05

5

125

6.6

< 0.05

6

150

6.6

< 0.05

7

175

6.6

< 0.05

8

200

6.6

< 0.05

Run 2: Flow rate 12.5 mL/h

1

25

7.4

< 0.05

 

2

50

6.3

< 0.05

 

3

75

5.6

< 0.05

 

4

100

5.6

< 0.05

 

5

125

5.5

< 0.05

 

6

150

5.8

< 0.05

 

7

175

5.7

< 0.05

 

8

200

5.7

< 0.05

Mean of all concentration values:

< 0.05

The calibration curve fits over the whole working range from 0.05 – 4.5 mg/L with r²=1.000 (linear fit).

In course of the recovery experiment, an average recovery rate of 116% was determined.

Conclusions:
The water solubility of the test substance (CAS 68583-51-7) was determined to be < 0.5 mg/L at 20 °C.

Description of key information

<10 mg/L at 20 °C, pH=6.95 (EU A.6, shake flask)
<1 mg/L (trend analysis)

Key value for chemical safety assessment

Additional information

The water solubility of the test substance was determined according EU method A.6 by using shake flask method.

Due to limitations of the analytical methods the limit value of <10 mg/L was determined.

Therefore another water solubility test with a similar substance (Decanoic acid, mixed diesters with octanoic acid and propylene glycol, CAS 68583 -51 -7) is used to assess water solubility of the test substance.

Water solubility is a property which depends - in a group of structural very similar substances - mainly on overall chain length.

In addition the water solubility of the substance fatty acids, C14 -18 and C16 -18 unsatd., esters with propylene glycol (CAS 84988-75-0) was determined with column elution method according to EU Method A.6.

The water solubility for this read across substance was determined to be < 0.15 mg/L at 20 °C and pH= 6.4 and 6.7.

The water solubility (<0.05 mg/L at 20 °C) determined for one of the component (oleic acic, monoester with propane-1,2 -diol (CAS 1330-80-9)) is supporting.

The read-across substance CAS 68583 -51 -7 has a shorter chain length then the test substance (target) and could therefore be seen as a "worst case". Therefore the solubility of test substance (target) is given as <1 mg/L (trend analysis).