Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: According to official guidelines

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2016

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Qualifier:
according to
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Qualifier:
according to
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Principles of method if other than guideline:
Shake flast method: Test item is partitioned in a two-phase system of n-octanol and water. After phase separation, the concentration of the test item in both phases is determined by a suitable analytical method. The shake flask method can be used for test item with a log Pow value in the range of -2 to 4.
GLP compliance:
yes
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: particulate/powder
Remarks:
migrated information: powder
Details on test material:
Identification: V516690
Appearance: Brown to green powder (determined at WIL Research Europe)
Batch: V516690/AY
Purity/Composition: LC-MSpurity (Area% UV-VIS): 95.8% (Reference: PA064492)
Test item storage: At room temperature
Stable under storage conditions until 17 July 2016 (expiry date)
Molecular formula: C49H49ClN2O6S2
MW: 861.52

Study design

Analytical method:
other: UPLC-MS/MS

Results and discussion

Partition coefficientopen allclose all
Type:
Pow
Partition coefficient:
8.3
Temp.:
20 °C
pH:
7
Type:
log Pow
Partition coefficient:
1.9
Temp.:
20 °C
pH:
7
Details on results:
The analysed concentration of the stock solution was 0.0289 g/L. Based on this the nominal quantity of the test item in the test samples was 0.0578 mg. The recoveries were determined according to this value.
The log Pow values were within the criterion range of ± 0.3 log units. Based on this, 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.

Any other information on results incl. tables

Table 8: Main Study - Pow of the test item

 Ratio n-octanol:water(v:v)     Analysed concentration     Pow  log Pow pH 
   n-octanol(g/L)  water(g/L)  Individual Mean     
 1:11:22:1 0.009280.0082 10.01660.01560.0084 10.0073 1 0.000084 10.000081 10.0001560.0001980.0001600.000151  1.1 x 1021.0 x 1021.1 x 1027.9 x 1015.2 x 1015.2 x 101 1.1 x 1029.3 x 1015.0 x 101  2.02.02.01.91.71.7  7.17.1 7.17.17.17.1
MeanStandard deviation 8.3 x 1012.7 x 101   1.9   

1: Estimated value, calculated by extrapolation of the calibration curve

Table 9: Recoveries

Ratio n-octanol : water [v:v]

Analysed quantity

Recovery [%]

n-octanol [mg]

water [mg]

total [mg]

1:1

1:2

2:1

0.0557

0.0491

0.0663

0.0624

0.0671

0.0581

0.000511

0.000491

0.00124

0.00159

0.000642

0.000605

0.0562

0.0494

0.0676

0.0640

0.0680

0.0590

97

85

117

111

118

102

1: Estimated value, calculated by extrapolation of the calibration curve

Applicant's summary and conclusion

Conclusions:
The shake flask method at pH 7 was applied for the determination of the partition coefficient (Pow) of V516690.
The Pow value of the test item at 20°C was 8.3. It corresponds with a log Pow value of 1.9.