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Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
test procedure in accordance with generally accepted scientific standards and described in sufficient detail
Qualifier:
equivalent or similar to
Guideline:
EU Method A.6 (Water Solubility)
Principles of method if other than guideline:
The solubility of β-Alanine, N-coco alkyl derivatives was assessed by agitating 100mg of sample in one litre of deionised water (20°C, pH adjusted) for one hour. After agitation, the sample was allowed to settle for five minutes before being assessed for clarity of the liquid and any undissolved matter. The deionised water was pre-adjusted to pH 1.5, 5.0, 7.0 or 9.0 using either sulphuric acid or sodium hydroxide.
GLP compliance:
no
Type of method:
flask method
Key result
Water solubility:
270.3 mg/L
Conc. based on:
test mat. (dissolved fraction)
Temp.:
20 °C
pH:
1.5
Key result
Water solubility:
214.6 mg/L
Conc. based on:
test mat. (dissolved fraction)
Temp.:
20 °C
pH:
5
Key result
Water solubility:
297.5 mg/L
Conc. based on:
test mat. (dissolved fraction)
Temp.:
20 °C
pH:
9
Water solubility:
ca. 260 mg/L
Conc. based on:
test mat. (dissolved fraction)
Temp.:
20 °C
pH:
ca. 7.8
Remarks on result:
other: Figure used for CSR. Un-adjusted pH reading

Below is a more in depth results table with a breakdown of the composition. The soluble components were analysed after filtration to the point the liquid was clear, the suspension components were analysed after filtration to remove product which had obviously stayed separate to the aqueous layer (either layered to the top of the liquid or stayed clumped together and dropped to the bottom).  

Table 2. External standard totalling 826.5 ppm. 

Test

Suspensions

Solutions

pH (deionised water)

9.0

5.0

1.5

9.0

5.0

1.5

pH (after addition of ACP70)

7.8

7.6

1.8

7.8

7.6

1.8

Total ppm

1010.6

603.0

295.9

297.5

214.6

270.3

Composition (ppm)

Amine

37.58

16.35

11.36

1.04

1.32

11.99

Monoproprionate

897.69

547.61

260.05

280.82

203.11

233.63

Diproprionate

75.29

39.08

24.08

15.69

10.15

24.69

C8

65.21

39.36

20.35

80.36

35.97

22.11

C10

85.42

58.78

30.28

93.52

51.86

23.21

C12

621.87

390.34

240.91

123.67

125.82

224.47

C14

127.23

61.53

3.63

0.00

0.94

0.00

C16

62.56

31.73

0.00

0.00

0.00

0.00

C18 un

33.76

16.01

0.75

0.00

0.00

0.52

C18

14.51

5.29

0.00

0.00

0.00

0.00

Composition (% of total)

Amine

3.72

2.71

3.84

0.35

0.62

4.44

Monoproprionate

88.83

90.81

88.03

94.38

94.65

86.43

Diproprionate

7.45

6.48

8.14

5.27

4.73

9.13

C8

6.45

6.53

6.88

27.01

16.76

8.18

C10

8.45

9.75

10.23

31.43

24.17

8.59

C12

61.54

64.73

81.41

41.56

58.63

83.04

C14

12.59

10.20

1.23

0.00

0.44

0.00

C16

6.19

5.26

0.00

0.00

0.00

0.00

C18 un

3.34

2.65

0.25

0.00

0.00

0.19

C18

1.44

0.88

0.00

0.00

0.00

0.00

     

Conclusions:
Analysis by HPLC of the doubly filtered suspension of this substance in water, giving rise to a clear solution at various pH values between 1.5 and 9.0 was carried out.
A detailed breakdown of the various components of this UVCB substance have been reported, but the overall solubility determination has shown that there was very little difference between the pH values tested and the average water solubility result was calculated to be 260.8 mg/l
Endpoint:
water solubility
Type of information:
(Q)SAR
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:
See Episuite report (attached).
Qualifier:
no guideline required
Principles of method if other than guideline:
EPI (Estimation Programs Interface) Suite estimates a range of physicochemical properties, environmental fate parameters and ecotoxicity. It has been developed by the US EPA in collaboration with Syracuse Research Corporation (SRC) and is used widely by governmental and industry organisations to support the assessment of new and existing industrial chemicals.
GLP compliance:
no
Type of method:
other: QSAR prediction
Water solubility:
2 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR prediction
Conclusions:
EpiSuite (WSKOW v1.42) estimates water solubility as 2.0 mg/L at 25 °C.
Executive summary:

EpiSuite (WSKOW v1.42) estimates water solubility as 2.0 mg/L at 25°C.

Description of key information

Analysis by HPLC of the doubly filtered suspension of this substance in water, giving rise to a clear solution at various pH values between 1.5 and 9.0 was carried out.

A detailed breakdown of the various components of this UVCB substance have been reported, but the overall solubility determination has shown that there was very little difference between the pH values tested and the average water solubility result was calculated to be 260.8 mg/l.

The value obtained by experimental means was significantly higher than the EpiSuite calculation made on the major component of the UVCB composition, which was only 2 mg/l.

Key value for chemical safety assessment

Water solubility:
260.8 mg/L
at the temperature of:
20 °C

Additional information