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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
This study was conducted between 22 September 2016 and 09 May 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: The study is considered to be a reliability 1 as it has been conducted according to OECD TG 117 (HPLC method) and in compliance with GLP.
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
13 April 2004
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Version / remarks:
EC 440/2008 of 30 May 2008
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Identification : Formaldehyde, reaction products with benzenamine and 4,4'-methylenebis[phenol]
Appearance/Physical state: Light yellow solid
Batch : AAD1292300
Purity : 100% UVCB
Expiry date : 01 September 2017
Storage conditions: Approximately 4 °C in the dark
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 6.03
Remarks on result:
other: pH and Temperature are not available.
Details on results:
Preliminary Estimate

Log10 Pow: >7.0

Definitive Test:
log10 Pow: 6.03 to >6.5
Partition coefficient: 1.09 x 10^6 to >3.16 x 10^6

Calibration The retention times of the dead time and the retention times, capacity factors (k') and log10 Pow values for the reference standards are shown in the following tables:

Table 1

Dead time

Retention Time (mins)

Mean retention time (mins)

Injection 1

Injection 2

Thiourea

2.726

2.721

2.724

 

Table 2

Standard

Retention time (mins)

Capacity factor (k')

Log10k'

Log10Pow

Injection 1

Injection 2

Mean

2-Butanone

3.562

3.562

3.562

0.308

-0.512

0.3

Benzene

5.943

5.943

5.943

1.18

7.26 x 10-2

2.1

Toluene

6.720

6.720

6.720

1.47

0.167

2.7

Phenanthrene

7.128

7.128

7.128

1.62

0.209

4.5

Triphenylamine

9.830

9.820

9.825

2.61

0.416

5.7

DDT

12.983

12.974

12.979

3.77

0.576

6.5

 

Partition coefficient of sample

The retention times, capacity factor and log10Powvalue determined for the sample are shown in the following table:

Table 3

Peak Number

Injection

Retention time (mins)

Capacity factor (k′)

Log10k'

Log10Pow

1

1

11.623

3.27

0.514

6.03

2

11.638

3.27

0.515

6.04

2

1

12.021

3.41

0.533

6.16

2

12.036

3.42

0.534

6.17

3

1

23.567

>3.77

>0.576

>6.5

2

23.562

>3.77

>0.576

>6.5

4

1

23.931

>3.77

>0.576

>6.5

2

23.921

>3.77

>0.576

>6.5

 

Summarylog10Pow:   6.03 to >6.5
Partition coefficient:  1.09 x 106to >3.16 x 106

 Discussion

The result from the preliminary test indicated that the HPLC method was suitable for determination of partition coefficient for this test item.

Due to the low solubility within water, acetonitrile and methanol the mobile phase and samples were prepared using THF.

Conclusions:
The partition coefficient of the test item has been determined to be between 1.09 x 10^6 to >3.16 x 10^6, log10 Pow between 6.03 to >6.5.
Executive summary:

The partition coefficient (n-Octanol/Water)ofFormaldehyde, reaction products with benzenamine and 4,4'-methylenebis[phenol] has been determined.

Partition Coefficient (n-octanol/water). 1.09 x 106to >3.16 x 106, log10Pow between 6.03 to >6.5 at, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008andMethod 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

Description of key information

The partition coefficient of the test item has been determined to be between 1.09 x 10^6 to >3.16 x 10^6, log10 Pow between 6.03 to >6.5.

Key value for chemical safety assessment

Additional information

Partition Coefficient (n-octanol/water). 1.09 x 106to >3.16 x 106, log10Pow between 6.03 to >6.5 at, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008andMethod 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.