Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2019
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2019

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
liquid: viscous
Specific details on test material used for the study:
Description: High-viscous, colourless to yellowish liquid

Expiry date: 22 November 2019
Storage conditions: Controlled room temperature (15-25oC, <70% relative humidity)
Safety precautions: Routine safety precautions (gloves, goggles, face mask, lab coat) for unknown materials will be applied to ensure personnel health and safety.

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
ca. 1.25
Temp.:
25 °C
pH:
ca. 8
Details on results:
Based on the detectable very wide peak on the chromatograms, it can be presumed, that it contains more components. The estimated partition coefficient value of the most characteristic peak from the test item is found to be 1.25 ± 0.004 (with 95% confidence interval) using the acetonitrile and 50 mM pH 8 buffer in ratio 40/60 as eluent. Using the lower buffer capacity in the eluent, the partition coefficient value of the most characteristic peak was slightly changed to 1.50 ± 0.004 (with 95% confidence interval).

Any other information on results incl. tables

 

 

Chemical name

log Pow

Retention time

 

log k

log Pow

 

Repeatability

 

Reproducibility

 

OECD 117

 

min

 

calculated

 

calculated

Δ log Pow

(calculated max- min)

Δ log Pow

(nominal- calculated)

 

 

 

 

Thiourea

 

 

 

-

2.38

 

 

 

 

for determination of dead time

2.38

2.38

2.37

2.38

2.38

Mean

2.38

RSD%

0.17

 

 

 

 

Acetanilide

 

 

 

1.0

4.42

-0.066

0.8

 

 

 

 

0.01

 

 

 

 

0.23

4.42

-0.066

0.8

4.41

-0.068

0.8

4.40

-0.071

0.8

4.43

-0.064

0.8

4.42

-0.066

0.8

Mean

4.42

-0.067

0.8

RSD%

0.23

-

0.56

 

 

 

 

Benzonitrile

 

 

 

1.6

9.66

0.486

1.8

 

 

 

 

0.002

 

 

 

 

0.25

9.65

0.485

1.8

9.67

0.487

1.8

9.66

0.486

1.8

9.66

0.486

1.8

9.67

0.487

1.8

Mean

9.66

0.486

1.8

RSD%

0.08

-

0.05

 

 

 

 

Methyl benzoate

 

 

 

2.1

13.96

0.687

2.2

 

 

 

 

0.002

 

 

 

 

0.14

13.95

0.687

2.2

13.98

0.688

2.2

13.98

0.688

2.2

13.98

0.688

2.2

13.97

0.688

2.2

Mean

13.97

0.688

2.2

RSD%

0.09

-

0.04

 

 

 

 

Ethyl benzoate

 

 

 

2.6

23.41

0.947

2.7

 

 

 

 

0.003

 

 

 

 

0.15

23.42

0.947

2.7

23.48

0.948

2.8

23.46

0.948

2.8

23.49

0.948

2.8

23.48

0.948

2.8

Mean

23.46

0.948

2.8

RSD%

0.14

-

0.05

 

 

 

 

Benzophenone

 

 

 

3.2

33.76

1.120

3.1

 

 

 

 

0.004

 

 

 

 

0.11

33.77

1.121

3.1

33.83

1.121

3.1

33.86

1.122

3.1

33.89

1.122

3.1

33.91

1.122

3.1

Mean

33.84

1.121

3.1

RSD%

0.18

-

0.05

 

 

 

 

Naphthalene

 

 

 

3.6

47.52

1.278

3.4

 

 

 

 

0.005

 

 

 

 

0.20

47.55

1.279

3.4

47.66

1.280

3.4

47.66

1.280

3.4

47.74

1.280

3.4

47.78

1.281

3.4

Mean

47.65

1.280

3.4

RSD%

0.21

-

0.06

Detected peaks from the Test item

Retention time

log k

log Pow

Repeatability

min

calculated

calculated

Δ log Pow (calculatedmax-min)

 

 

I

2.00

 

 

 

 

-

 

 

 

 

-

 

 

 

 

-

1.99

1.89

1.89

1.89

1.90

Mean

1.93

RSD%

2.76

Conf. Int. (95%)

0.06

 

 

II

2.05

 

 

 

 

-

 

 

 

 

-

 

 

 

 

-

2.04

2.04

2.04

2.04

2.05

Mean

2.04

RSD%

0.25

Conf. Int. (95%)

0.01

 

 

III

3.49

-0.330

0.25

 

 

 

 

0.008

3.49

-0.330

0.25

3.48

-0.334

0.24

3.48

-0.334

0.24

3.48

-0.334

0.24

3.49

-0.330

0.25

Mean

3.49

-0.332

0.25

RSD%

0.16

-

1.70

Conf. Int. (95%)

0.01

-

0.004

 

 

IV

5.97

0.179

1.25

 

 

 

 

0.009

5.98

0.180

1.25

5.96

0.178

1.25

5.95

0.177

1.24

5.94

0.175

1.24

5.96

0.178

1.25

Mean

5.96

0.178

1.25

RSD%

0.24

-

0.27

Conf. Int. (95%)

0.01

-

0.004

Applicant's summary and conclusion

Conclusions:
The partition coefficient of the test item was estimated using the HPLC method with two types of eluent. Using the same conditions except the buffer content (50 or 25 mM) in the eluent, slightly different values were obtained to the test item. This individuality can be a result of the UVCB characteristic of the test item, due to the different dissociation constant value of the different components, which are not known.

Based on the detectable very wide peak on the chromatograms, it can be presumed, that it contains more components. The estimated partition coefficient value of the most characteristic peak from the test item is found to be 1.25 ± 0.004 (with 95% confidence interval) using the acetonitrile and 50 mM pH 8 buffer in ratio 40/60 as eluent. Using the lower buffer capacity in the eluent, the partition coefficient value of the most characteristic peak was slightly changed to 1.50 ± 0.004 (with 95% confidence interval).
Executive summary:

The partition coefficient of Ethanol, 2-(2-butoxyethoxy)-, reaction products with phosphorus oxide (P2O5), compds. with N,N-dimethylcyclohexanamine was estimated using a HPLC method.The estimated log Powof the most characteristic peak from the test item based on the chromatograms is 1.25 ± 0.004 (with 95% confidence interval) using acetonitrile and 50 mM pH 8 buffer in ratio 4/6 as eluent.