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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 01 June 2017 and 21 October 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 and in compliance with GLP.
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
13 April 2004
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Version / remarks:
EC No. 440/2008 of 30 May 2008
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Information as provided by the Sponsor.
Identification: 1,3-Benzenedimethanamine, reaction products with glycidyl tolyl ether
Appearance/Physical state: clear, colorless, viscous liquid
Batch: WA 1508
Purity: 100% UVCB
Expiry date: 01 January 2021
Storage conditions: room temperature, in the dark
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 0.3 - < 6.5
Temp.:
30 °C
pH:
11.5
Key result
Type:
Pow
Partition coefficient:
> 2 - < 3 160 000
Temp.:
30 °C
pH:
11.5
Details on results:
Preliminary Estimate
The Log10 Pow was calculated to be: -0.94 to 0.50 (3 main components)

 Results

Preliminary Estimate

The log10Powwas estimated to be in the range 0.15 to 6.84

DefinitiveTest

 

Calibration

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

 

Dead time

Retention Time (mins)

Mean Retention Time (mins)

Injection 1

Injection 2

Thiourea

1.298

1.305

1.302

 

Standard

Retention Time (mins)

Capacity Factor (k')

Log10k'

Log10Pow

Injection 1

Injection 2

Mean

2-Butanone

1.475

1.475

1.475

0.133

-0.875

0.3

Benzonitrile

1.623

1.623

1.623

0.247

-0.607

1.6

Benzene

2.033

2.033

2.033

0.562

-0.250

2.1

Toluene

2.441

2.443

2.442

0.876

-5.74 x 10-2

2.7

Naphthalene

2.858

2.858

2.858

1.196

7.77 x 10-2

3.6

Phenanthrene

4.629

4.624

4.627

2.555

0.407

4.5

Triphenylamine

10.230

10.213

10.222

6.854

0.836

5.7

DDT

12.855

12.834

12.845

8.869

0.948

6.5

Partition coefficient of sample

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

Peak Number

Injection

Retention Time (mins)

Capacity Factor (k')

Log10k'

Log10Pow

Mean
Log10Pow

1

1

1.397

7.34 x 10-2

-1.13

<0.30

<0.30

2

1.397

7.34 x 10-2

-1.13

<0.30

2

1

1.856

0.426

-0.371

1.96

1.96

2

1.853

0.424

-0.373

1.96

3

1

2.351

0.806

-9.35 x 10-2

2.87

2.87

2

2.348

0.804

-9.47 x 10-2

2.87

4

1

3.071

1.36

0.133

3.62

3.61

2

3.064

1.35

0.132

3.61

5

1

3.729

1.87

0.271

4.07

4.06

2

3.724

1.86

0.270

4.06

6

1

4.820

2.70

0.432

4.60

4.59

2

4.791

2.68

0.428

4.58

7

1

5.381

3.13

0.496

4.81

4.81

2

5.391

3.14

0.497

4.81

8

1

5.820

3.47

0.541

4.95

4.95

2

5.827

3.48

0.541

4.95

9

1

13.122

9.08

0.958

>6.50

>6.50

2

13.122

9.08

0.958

>6.50

10

1

13.814

9.61

0.983

>6.50

>6.50

2

13.819

9.62

0.983

>6.50

Overall log10Powrange:         <0.30 to >6.50
Partition coefficient range:    < 2.00 to > 3.16 x 106

Percentage area normalization data for the ten peaks integrated for the calculation of the partition coefficient is shown in the following table:

Peak number

Percentage Area Normalization (%)

Mean
Log10Pow

Injection 1

Injection 2

Mean

1

28.99

28.94

28.97

<0.30

2

44.23

44.34

44.29

1.96

3

3.07

3.05

3.06

2.87

4

0.25

0.26

0.26

3.61

5

20.33

20.27

20.30

4.06

6

0.67

0.68

0.68

4.59

7

0.10

0.09

0.10

4.81

8

0.27

0.25

0.26

4.95

9

1.06

1.08

1.07

>6.50

10

1.04

1.04

1.04

>6.50

 

Conclusions:
The partition coefficient of the test item has been determined to be less than 2.00 to greater than 3.16 x 106, log10 Pow <0.30 to >6.50.
Executive summary:

The general physico-chemical properties of 1,3-Benzenedimethanamine, reaction products with glycidyl tolyl ether have been determined.

Partition Coefficient (n-octanol/water). Less than 2.00 to greater than 3.16 x 106, log10 Pow range <0.30 to >6.50, determinedusingan HPLC method designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

Description of key information

A Partition Coefficient (n-octanol/water) study was conducted in accordance with GLP standards and OECD 117 (HPLC Method) Test Guidelines. The OECD117 study concluded that the Partition Coefficient (n-octanol/water) was

less than 2.00 to greater than 3.16 x 106, log10 Pow range <0.30 to >6.50. This wide range of values was considered to be a result of the registered substance being a UVCB and also the fact that the OECD 117 test is qualitative rather than quantitative method.

Using the data contained within the Report (Table 19) Ten HPLC Peaks were determined ranging from 0.1 to 44.29% of the peak area. This data has been used to determine a weighted average Log10 Pow = 2.537 (10 components identified in Envigo study number VP81MK) Regulatory Endpoint

Key value for chemical safety assessment

Log Kow (Log Pow):
2.537
at the temperature of:
30 °C

Additional information

Partition Coefficient (n-octanol/water). Less than 2.00 to greater than 3.16 x 106, log10 Pow range <0.30 to >6.50, determined using an HPLC method designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.