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Diss Factsheets

Physical & Chemical properties

Water solubility

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Link to relevant study record(s)

Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
26 Oct - 16 Nov, 2018
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)
Deviations:
yes
Remarks:
adaptation to flask method and slow-stirring method; see "Any other information on materials and methods incl. tables".
GLP compliance:
no
Type of method:
other: Slow-stirring method
Water solubility:
< 10 mg/L
Temp.:
20 °C
pH:
6
Remarks on result:
other: Range: < 3 - < 10.1

Preliminary test results

Test item quantity

(mg)

102.4

102.4

10242

102.4

102.4

102.4

100.6

Volume of water added

(mL)

0.1

0.2

0.5

1

2

10

100

Time of shake (h)

0.10

0.10

0.10

0.10

0.10

48

48

Observation

Not dissolved.

Presence

of an oil

Not dissolved.

Presence

of an oil

Not dissolved.

Presence

of an oil

Not dissolved.

Presence

of an oil

Not dissolved.

Presence

of an oil

Not dissolved.

Presence

of an oil

Not dissolved.

Presence

of an oil

Nominal concentration

(g/L)

1024

512

204.8

102.4

51.2

10.24

1.006

 

Conclusion of the preliminary test: Due to the presence of lots of suspended particles at the tested solubility 1 g/L, the solubility was estimated to be < 10 mg/L.

Based on the preliminary results obtained, it was concluded that a column elution method needed to be used. The behaviour of the test item like an oil permitted to anticipate that the loading of the column was at the critical phase. So an amendment was signed to perform a slow stir method.

An adaptation of the shake flask method was also realised to observe the consequence of vigorous agitation on the kinetic of the solubility.

 

Adapted flask method results

Water solubility calculation

Using results of the FID analysis performed in the study RRCo-000108 (amendment 1), the concentration of the test substance equivalent to each substance quantified was calculated:

 

Peak of Monoester 1

Peak of Diester 1

Peak of Diester 2

Peak of Diester 3

Peak of Diester 4

Area Sum % 

of test item

30.17% 

17.36% 

12.24% 

7.90% 

7.40%

 

 

Sampling

no.

Peak of

Monoester 1

Peak of

Diester 1

Peak of

Diester 2

Peak of

Diester 3

Peak of

Diester 4

RRCo-000107_0001_C23_R01

1

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

RRCo-000107_0001_C23_R02

1

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

RRCo-000107_0001_C23_R03

1

< LOQ*

3.00

< LOQ*

< LOQ*

< LOQ*

RRCo-000107_0001_C23_R04

2

11.27  

6.85 

 

6.86 

 

< LOQ* 

< LOQ*

RRCo-000107_0001_C23_R05

2

23.93

18.55 

17.97 

17.59 

17.84

RRCo-000107_0001_C23_R06

2

< LOQ*

3.57

< LOQ*

< LOQ*

< LOQ*

RRCo-000107_0001_C23_R07

3

12.23 

9.10 

8.74

< LOQ*

< LOQ*

RRCo-000107_0001_C23_R08

3

12.50 

9.79 

8.91

< LOQ*

< LOQ*

RRCo-000107_0001_C23_R09

3

13.23 

7.14 

6.70

< LOQ*

< LOQ*

RRCo-000107_0001_C23_R10

4

16.21 

9.91 

10.38

< LOQ*

< LOQ*

RRCo-000107_0001_C23_R11

5

32.15 

17.68 

17.48 

18.10 

17.70

RRCo-000107_0001_C23_R12

6

23.07 

13.02 

12.75 

12.53 

12.30

 

* LOQ :

10.01

3.00 

5.96 

10.00 

10.00

Conclusion of the adaptation of the shake flask method

The solubility measured on the last sampling decrease and shows a saturation plate.

Thus, regarding the results of the last sampling, the solubility at 20 °C of the test item after 9 days can be estimated between 23.07 and inferior to 12.30 mg/L depending of the ester observed.

It is important to note that the monoester is measured to be more soluble than the diesters.

Slow-stirring method results

Water solubility calculation

Using results of the FID analysis performed in the study RRCo-000108 (amendment 1), the concentration of the test item equivalent to each substance quantified was calculated:

 

Peak of Monoester 1

Peak of Diester 1

Peak of Diester 2

Peak of Diester 3

Peak of Diester 4

Area Sum % 

of test item

30.17% 

17.36% 

12.24% 

7.90% 

7.40%

Flask number

Sampling

No.

Equivalent concentration in the test item [mg/L]

Monoester 1

Diester 1

Diester 2

Diester 3

Diester 4

RRCo-000107 _0001_C22_R01

1

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

2

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

3

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

4

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

5

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

6

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

7

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

8

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

9

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

10

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

11

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

12

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

13

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

RRCo-000107 _0001_C22_R02

1

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

2

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

3

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

4

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

5

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

6

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

7

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

8

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

9

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

10

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

11

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

12

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

13

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

RRCo-000107 _0001_C22_R03

1

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

2

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

3

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

4

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

5

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

6

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

7

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

8

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

9

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

10

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

11

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

12

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

13

< LOQ*

< LOQ*

< LOQ*

< LOQ*

< LOQ*

* LOQ:

10.1

3.00

5.96

10.0

10.0

* LOQ = Limit of quantification (see the last row of the table).

Conclusion of the slow stir method

The solubility at 20 °C of the test item was measured with the slow stir method after 21 days inferior to the limit of quantification (between < 3.00 mg/L to < 10.01 mg/L in function of the ester measured).

Description of key information

Water solubility: < 3.00 mg/L to < 10 mg/L depending on the multiple of ester observed (Limit of quantification of the slow stirring method in function of the ester measured;OECD Guideline 105, slow stirring method).

Key value for chemical safety assessment

Additional information

Based on the preliminary results obtained, it was concluded that a column elution method needed to be used. The behaviour of the test item like an oil permitted to anticipate that the loading of the column was at the critical phase. The slow-stirring method was selected as the most appropriate method. Additionally, an adaptation of the flask method was also realised to observe the consequence of vigorous agitation on the kinetic of the solubility. With the shake flask method, the solubility at 20°C estimated between 23.07 mg/L (for monoester) and inferior to 12.30 mg/L (for diesters).