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Diss Factsheets

Physical & Chemical properties

Dissociation constant

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Reference
Endpoint:
dissociation constant
Type of information:
experimental study
Adequacy of study:
key study
Study period:
04/06/2010 to 01/07/2010
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reason / purpose for cross-reference:
reference to same study
Qualifier:
according to guideline
Guideline:
OECD Guideline 112 (Dissociation Constants in Water)
Deviations:
not specified
GLP compliance:
yes
Dissociating properties:
yes
pKa:
8.07
Temp.:
20 °C

Test item determination 1:

Weight of test item taken (g) = 0.7322

Molecular weight of test item = 293.0

Final volume of solution made up in carbon dioxide free distilled water (mL) = 250

Concentration of test item solution (M) = 0.7322/293 x 1000/250 = 0.009996

N.B. In the absence of a certificate of analysis for the test item for the calculations of test item solution concentration the purity of the test item has been assumed to be 100%

Volume of test item solution taken for titration = 50 mL

Volume of 0.1M hydrochloric acid added (mL)

pH of solution

pKa

0.00

8.65

N/A

0.20

8.62

7.24*

0.40

8.58

7.52*

0.60

8.56

7.70*

0.80

8.53

7.81*

1.00

8.50

7.90*

1.20

8.47

7.97*

1.40

8.44

8.03*

1.60

8.40

8.08*

1.80

8.37

8.12*

2.00

8.34

8.17*

2.20

8.31

8.21*

2.40

8.26

8.23*

2.60

8.21

8.25*

2.80

8.18

8.29*

3.00

8.13

8.31*

3.20

8.07

8.33*

3.70

7.92

8.38*

4.20

7.67

8.41*

4.70

7.28

8.52

5.20

3.62

N/A

5.70

2.95

N/A

Mean (using values marked * only) =

8.05

SD (using values marked * only) =

0.32

%RSD =

3.93

Test item determination 2:

Weight of test item taken (g) = 0.7323

Molecular weight of test item = 293.0

Final volume of solution made up in carbon dioxide free distilled water (mL) = 250

Concentration of test item solution (M) = 0.7323/293 x 1000/250 = 0.009997

Volume of test item solution taken for titration = 50 mL

Volume of 0.1M hydrochloric acid added (mL)

pH of solution

pKa

0.00

8.62

N/A

0.30

8.57

7.38*

0.60

8.51

7.65*

0.90

8.49

7.83*

1.20

8.45

7.95*

1.50

8.41

8.05*

1.80

8.35

8.10*

2.10

8.31

8.17*

2.40

8.24

8.21*

2.70

8.18

8.26*

3.00

8.13

8.31*

3.30

8.07

8.37*

3.60

7.91

8.33*

3.90

7.79

8.35*

4.20

7.61

8.35*

4.50

7.39

8.37

4.80

7.01

8.46

5.10

3.69

N/A

5.40

3.18

N/A

5.70

2.90

N/A

Mean (using values marked * only) =

8.09

SD (using values marked * only) =

0.30

%RSD =

3.68

Test item determination 3:

Weight of test item taken (g) = 0.7234

Molecular weight of test item = 293.0

Final volume of solution made up in carbon dioxide free distilled water (mL) = 250

Concentration of test item solution (M) = 0.7323/293 x 1000/250 = 0.009876 

Volume of test item solution taken for titration = 50 mL

Volume of 0.1M hydrochloric acid added (mL)

pH of solution

pKa

0.00

8.63

N/A

0.30

8.58

7.39*

0.60

8.53

7.67*

0.90

8.48

7.83*

1.20

8.42

7.93*

1.50

8.39

8.03*

1.80

8.35

8.11*

2.10

8.24

8.11*

2.40

8.21

8.19*

2.70

8.15

8.24*

3.00

8.08

8.28*

3.30

7.99

8.30*

3.60

7.89

8.33*

3.90

7.77

8.36*

4.20

7.68

8.45*

4.50

7.33

8.37

4.80

6.55

8.19

5.10

3.55

N/A

5.40

3.07

N/A

5.70

2.87

N/A

Mean (using values marked * only) =

8.09

SD (using values marked * only) =

0.29

%RSD =

3.64

Overall Mean pKa = 8.07

Overall standard deviation = 0.30

Overall % RSD = 3.69

Conclusions:
The results show that the mean dissociation constant (pKa) is 8.07.
Executive summary:

The dissociation constant test was performed following OECD Test Guideline 112 under GLP comliance. The results show that the mean dissociation constant (pKa) is 8.07.

Description of key information

The dissociation constant test was performed following OECD Test Guideline 112 under GLP comliance. The results show that the mean dissociation constant (pKa) is 8.07.

Key value for chemical safety assessment

pKa at 20°C:
8.07

Additional information