Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
27 Mar - 07 Jun 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report Date:
2018

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
adopted in March 04, 2016
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
adopted in July 27, 1995
Qualifier:
according to
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Version / remarks:
adopted in August 1996
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
liquid
Specific details on test material used for the study:
Storage conditions: at room temperature protected from light

Study design

Analytical method:
other: UPLC-MS

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
0.6
Temp.:
20.1 °C
pH:
7

Any other information on results incl. tables

Calculation Method

Pow Calculation

The Pow of the test item was calculated to be 2.6 x 101 (log Pow 0.4) using the Rekker calculation method.

pKa Values

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

 

Shake Flask Method

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

The analyzed concentration of the stock solution was 0.0992 g/L. Based on this the nominal quantity of the test item in the test samples was 0.198 mg. The recoveries were determined according to this value.

The log Pow values were within the criterion range 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

0.0238

0.0129

1.8 x 100

1.8 x 100

0.3

6.7

 

0.0229

0.0137

1.7 x 100

 

0.2

6.7

1:2

0.0255

0.0134

1.9 x 100

1.9 x 100

0.3

6.8

 

0.0246

0.0124

2.0 x 100

 

0.3

6.8

2:1

0.0244

0.0106

2.3 x 100

2.3 x 100

0.4

6.7

 

0.0227

0.00981

2.3 x 100

 

0.4

6.6

Mean

2.0 x 100

 

0.3

 

Standard deviation

2.5 x 10-1

 

Recoveries

Ratio

n-octanol : water

[v:v]

Analyzed quantity

Recovery

[%]

n-octanol

[mg]

water

[mg]

total

[mg]

1:1

0.143

0.0776

0.221

111

 

0.138

0.0820

0.220

111

1:2

0.102

0.107

0.209

105

 

0.0985

0.0989

0.197

99

2:1

0.195

0.0426

0.238

120

 

0.182

0.0393

0.221

111

 

Conclusion

The shake flask method at neutral pH was applied for the determination of the partition coefficient (Pow) of N-methylcaprolactam.

The Pow value of the test item was 2.0 x 100 . It corresponds with a log Pow value of 0.3.

Applicant's summary and conclusion