Registration Dossier

Administrative data

Endpoint:
dissociation constant
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:
The pKa of the substance was calculated using a (Q)SAR model (pKalc 5.0, module in Pallas 3.0, CompuDrug International) during the log Pow measurement test.
Since no information are available on the reliability (e.d. applicability domain compliance of the evaluated molecule), the results are considered reliable with restriction.
Cross-reference
Reason / purpose:
reference to same study
Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
10 Jul - 17 Aug 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reason / purpose:
reference to same study
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Qualifier:
according to
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
other: Ultra Performance Liquid Chromatography
Key result
Type:
log Pow
Partition coefficient:
2.5
Temp.:
20 °C
pH:
ca. 7.8

Result

The results of the shake flask method are given in tables below.

The analyzed concentration of the stock solution was 0.783 g/L. Based on this the nominal quantity of the test item in the test sample was 1.57 mg. The recoveries were determined according to this value.

The log Pow values were within the criterion of ±0.3 log units. The Pow and log Pow of the test item is given as the mean value of all measurements.

No test item was detected in the pretreated samples from the blank mixture.

 

Pow of the Test Item

Ratio

N-octanol : water

[v:v]

Analyzed concentration

Pow

log Pow

pH

n-octanol

[g/L]

Water

[g/L]

individual

mean

1:1

 

1:2

 

2:1

0.230

0.222

0.337

0.336

0.171

0.173

0.000734

0.000728

0.00111

0.00110

0.000546

0.000564

3.1E2

3.0E2

3.0E2

3.1E2

3.1E2

3.1E2

3.1E2

 

3.0E2

 

3.1E2

2.5

2.5

2.5

2.5

2.5

2.5

7.8

7.9

7.9

7.9

7.8

7.6

Mean

Standard deviation

3.1E2

4.5

 

2.5

 

 

Recoveries

Ratio

n-octanol : water

[v:v]

Analyzed quantity

Recovery

 

[%]

n-octanol

[mg]

water

[mg]

total

[mg]

1:1

 

1:2

 

2:1

 

1.38

1.33

1.35

1.34

1.37

1.38

0.00441

0.00437

0.00891

0.00881

0.00219

0.00226

1.38

1.34

1.36

1.35

1.37

1.38

88

85

87

86

88

88

 

 

Conclusion

The shake flask method at neutral pH was applied for the determination of the partition coefficient (Pow) of the test item.

The Pow value was 3.1E2. It corresponds with a log Pow value of 2.5 at 20 °C.

Conclusions:
The octanol/water partition coefficient of the substance has been determined to be log Pow = 2.5 at 20 °C.

Data source

Referenceopen allclose all

Reference Type:
study report
Title:
Unnamed
Year:
2018
Report Date:
2018
Title:
pKalc 5.0
Bibliographic source:
Pallas 3.0, CompuDrug International

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
The pKa values of the test item were calculated using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International)
GLP compliance:
no

Test material

Reference
Name:
Unnamed

Results and discussion

Dissosciation constant
pKa:
3.6
Remarks on result:
other:
Remarks:
QSAR results, no temperature available.

Any other information on results incl. tables

No pKa values for acidic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.

A pKa of 3.6 was calculated in the logarithm range of 1 - 14 for basic groups.

Applicant's summary and conclusion