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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 study performed according to 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:
3.447
Temp.:
25 °C
pH:
7.5
Remarks on result:
other: Deviation=±0.018

Reference substances

tR1

tR2

Mean RT±SD

K

Log K

Log Pow

Formamide

1.476

1.475

1.476±0.001

NA

NA

NA

Cinnamyl alcohol

2.072

2.065

2.069±0.005

0.402

-0.396

1.9

Benzene

2.142

2.127

2.135±0.011

0.447

-0.350

2.0

Toluene

3.038

3.039

3.039±0.001

1.059

0.025

3.3

Ethyl benzene

3.427

3.396

3.412±0.022

1.312

0.118

3.6

Biphenyl

4.107

4.106

4.107±0.001

1.783

0.251

4.1

Butyl benzene

5.070

5.095

5.083±0.018

2.445

0.388

4.6

Triphenylamine

8.614

8.645

8.630±0.022

4.849

0.686

5.6

The above table indicates, functionally similar reference substance were taken for analysis. Individual reference substances were allowed to pass through the column on fixed operating conditions in order to obtain the values of tRand 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.

Test chemical

k

Log k

Log Pow

Mean of Log Pow± S.D

tR1

3.176

1.152

0.062

3.434

3.447±0.018

tR2

3.205

1.172

0.069

3.460

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 partition coefficient (n-octanol/water) of test substance was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was found to be 3.447±0.018 at 25°C.
Executive summary:

The Partition Coefficient n-octanol/water (Pow) of test substance 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. Functionally similar reference substances were selected using QSAR model 3.0. Selected reference substances and test chemical were prepared in methanol with a concentration of 400 mg/L. These 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 wereCinnamyl alcohol, Benzene, Toluene, Ethyl benzene, Biphenyl, Butyl benzene and Triphenylaminehaving Powvalue ranging from 1.9 to 5.6

TheLog Powvalue was found to be3.447 ± 0.018at 25°C.

Description of key information

The partition coefficient (n-octanol/water) of test chemical was determined as per the HPLC method (OECD Guideline-117). The Log Powvalue was found to be 3.447±0.018 at 25°C.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.447
at the temperature of:
25 °C

Additional information

The Partition Coefficient n-octanol/water (Pow) of test substancewas 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. Functionally similar reference substances were selected using QSAR model 3.0. Selected reference substances and test chemical were prepared in methanol with a concentration of 400 mg/L. These 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 wereCinnamyl alcohol, Benzene, Toluene, Ethyl benzene, Biphenyl, Butyl benzene and Triphenylaminehaving Powvalue ranging from 1.9 to 5.6

TheLog Powvalue was found to be3.447 ± 0.018at 25°C.

Thus, on the basis of available information, the partition coefficient value of test chemical was evaluated to be ranges from 2.03 to 3.51, indicating that the test chemical was considered to be hydrophilic in nature.