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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
Experimental tests performed using standard test guidelines
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
7.114
Temp.:
25 °C
Remarks on result:
other: other details are not specified

Table 1:

Reference substances

tR1

tR2

Mean RT±SD

k

log k

log Pow

Formamide

1.481

1.481

1.481±0.000

NA

NA

NA

Benzene

2.952

2.953

2.953±0.001

0.994

-0.003

3.2

Toluene

3.628

3.630

3.629±0.001

1.450

0.161

3.7

Naphthalene

4.142

4.141

4.142±0.001

1.796

0.254

4.1

Ethyl benzene

4.460

4.466

4.463±0.004

2.014

0.304

4.3

Biphenyl

5.002

5.027

5.015±0.018

2.386

0.378

4.5

Butylbenzene

9.049

8.653

8.851±0.280

4.976

0.697

5.6

Triphenylamine

12.091

11.937

12.014±0.109

7.112

0.852

6.2

DDT

15.103

15.036

15.070±0.047

9.175

0.963

6.6

Table 1- The above table indicates, eight reference substances were taken according to structural similarity with the test chemical. Individual reference substances were allowed to pass through the column on fixed operating conditions in order to obtain the values oftRand SD. These values are then used to determine K which is then converted to log K value. (applying equation no. 1). This log k was then plotted on the calibration curve to determined log Powvalue of each.

Table 2:

Test chemical

K

Log K

Log Pow

Mean of Log Pow± S.D

R1

20.798

13.043

1.115

7.113

 

7.114±0.001

 

This table represents the mean log Powand SD of the test chemical. The value was calculated same as above given in table number 1.

Conclusions:
The Log Pow value was determined using Reverse Phase High Performance Liquid Chromatography (RP-HPLC) method according to OECD Guideline No. 117 Adopted: 13 April 2004 and was determined to be 7.114±0.001at 25°C.
Executive summary:

The Partition Coefficient n-octanol/water (Pow) of test chemical was determined by the Reverse Phase High Performance Liquid Chromatography (RP-HPLC) method according to OECD Guideline No. 117 Adopted: 13 April 2004 for testing of chemicals.

The analysis was performed at constant recommended conditions such as temperature 25°C (Acetonitrile: Water) ratio 75:25 at the flow rate of 1 mL/min at 210 nm. Structurally similar reference substances were selected by usingQSAR toolbox (version 3.3). Selectedreference substances were prepared in acetonitrile with a concentration of 400 mg/L and test chemical was prepared in Tetrahydrofuran and Acetonitrile (1:1 ratio). Both were analyzed on HPLC considering the similar conditions.

After analyzing on above conditions calibration curve of selected reference substances was prepared to obtain log Powvalue.

The reference substances wereBenzene, Toluene, Naphthalene, Ethyl benzene, Biphenyl, Butylbenzene, Triphenylamine and DDThaving Powvalue ranging from3.2to6.6.

TheLog Powvalue was determined to be 7.114±0.001at 25°C. This concludes that the test chemical is hydrophobic in nature .

 

Description of key information

The Log Pow value was determined using Reverse Phase High Performance Liquid Chromatography (RP-HPLC) method according to OECD Guideline No. 117 Adopted: 13 April 2004  and was determined to be 7.114±0.001at 25°C.

Key value for chemical safety assessment

Log Kow (Log Pow):
7.114
at the temperature of:
25 °C

Additional information

The Partition Coefficient n-octanol/water (Pow) of test chemicalwas determined by the Reverse Phase High Performance Liquid Chromatography (RP-HPLC) method according to OECD Guideline No. 117 Adopted: 13 April 2004 for testing of chemicals.

The analysis was performed at constant recommended conditions such as temperature 25°C (Acetonitrile: Water) ratio 75:25 at the flow rate of 1 mL/min at 210 nm. Structurally similar reference substances were selected by usingQSAR toolbox (version 3.3). Selectedreference substances were prepared in acetonitrile with a concentration of 400 mg/L and test chemical was prepared in Tetrahydrofuran and Acetonitrile (1:1 ratio). Both were analyzed on HPLC considering the similar conditions.

After analyzing on above conditions calibration curve of selected reference substances was prepared to obtain log Powvalue.

The reference substances wereBenzene, Toluene, Naphthalene, Ethyl benzene, Biphenyl, Butylbenzene, Triphenylamine and DDThaving Powvalue ranging from3.2to6.6.

TheLog Powvalue was determined to be7.114±0.001at 25°C.This concludes that the test chemical is hydrophobic in nature .