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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:
From July 19, 1995 to February 07, 1996
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
The study was conducted according to an internationally recognised method, and under GLP. No deviation affected the quality of the study. The substance is considered to be adequately characterised with its purity. Therefore full validation applies.
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
Principles of method if other than guideline:
Not applicable
GLP compliance:
yes
Type of method:
HPLC method
Remarks:
Reverse phase HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
2.1
Temp.:
25 °C
Remarks on result:
other: trans isomer

Table 4.7/2: Partition Coefficient Determination by Reverse-Phase HPLC

 

Substance

log Pow

tR1

tR2

tRm

k

log k

Thiourea

-

1.36

1.37

1.36

 

 

Aniline

0.9

2.06

2.06

2.06

0.506

-0.295

Acetophenone

1.7

2.47

2.47

2.47

0.807

-0.093

Benzophenone

3.2

4.50

4.49

4.49

2.293

0.360

Naphthalene

3.6

5.44

5.43

5.44

2.984

0.475

1,2,4-trichlorobenzene

4.2

8.76

8.74

8.75

5.414

0.734

n-butylbenzene

4.6

11.12

11.10

11.11

7.141

0.854

Triphenylamine

5.7

19.64

19.60

19.62

13.382

1.127

 

tR1, tR2, tRm : retention times (1st calibration 2nd calibration, average)

k = (tR/t0) -1 : capacity factor t0 : "dead time", i.e. retention time of thiourea

Linear regression parameters : log Pow = a * log k + b

r2 = 0.996

a = 3.254

b = 1.945

 

Test substance:

tR1 = 2.93

tR2 = 2.929

tRm = 2.9295

k = 1.147

log k = 0.060

log Pow= 2.1

Conclusions:
The substance has low potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).
Executive summary:

The partition coefficient of the test substance was measured according to the OECD 117/EU A8 guideline, reverse phase HPLC method. The system was calibrated with 7 reference substances, with log Pow ranging between 0.9 and 5.7. The result was interpolated from the linear regression.

 

Partition coefficient (log Pow) = 2.1 at 25°C

Description of key information

The data is relevant for classification in aquatic chronic toxicity hazard class, according to CLP criteria. The substance has LOW potential for bioaccumulation (log Kow<4). 

Key value for chemical safety assessment

Log Kow (Log Pow):
2.1
at the temperature of:
25 °C

Additional information

A fully reliable experimental study, conducted according to a recognized OECD/EU method, is available. It is considered as a key study. The result is retained as key data.