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Physical & Chemical properties

Partition coefficient

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Administrative data

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2009-10-9 to 2009-11-19
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
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:
Purity:94.1 g/100 g by 1H-NMR spectroscopy with internal standard, determined during the GLP-study No. 09L00333 from GKA Competence Center Analytics, BASF SE
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
5.6
Temp.:
23 °C
pH:
6.2
Remarks on result:
other: main component
Key result
Type:
log Pow
Partition coefficient:
5.5
Temp.:
23 °C
pH:
6.2
Remarks on result:
other: secondary component

Individual Results

Component

tr[min]*

(mean value out of two determinations)

ks

log ks

log Pow

Formamide

1.4

 

 

 

Ethylbenzoate

4.0

1.86

0.269

2.6

Toluene

4.8

2.43

0.385

2.7

Ethylbenzene

6.1

3.36

0.526

3.2

Isopropylbenzene

7.7

4.50

0.653

3.7

n-Butylbenzene

12.1

7.64

.0883

4.6

Bibenzyl

10.4

6.43

0.808

4.8

DDT

24.7

10.64

1.221

6.5

Test item

secondary component

16.3

10.64

1.027

5.5

Test item

main component

17.4

11.43

1.058

5.6

* Mean value out of two determinations.

Equation: log Pow = 4.2281 log k' + 1.1477

At the conditions applied, the test item shows two significant peaks at an area ratio of 75:25 (UV-area-% and refractive index area-% as well).

Conclusions:
The log Pow for the main component was determined to be 5.6 and for the secondary component 5.5 respectively.

Description of key information

The partitoin coefficient for the substance ist 5.6 (main component) and 5.5 (secondary component) at 23 °C.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.6
at the temperature of:
23 °C

Additional information

The determination of the partition coefficient (n-octanol/water) of the test item was performed in a GLP study (BASF, 09L00334, 2009) according to the Regulation (EC) 440/2008 Part A, A.8 "Partition coefficient" (1992) and the OECD guideline No. 117, "Partition coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) method" (1989). Based on the model calculation, the log Pow was estimated to be 4.89. Therefore the HPLC-method was chosen to conduct the main test. Six common standards, which have known log Pow values in the range of 2.6 to 6.5, were used as reference standards during the main test. At the conditions applied, the test item shows two significant peaks at an area ratio of 75:25. Using the corresponding log Pow values of the reference items from the OECD guideline, the regression coefficients were calculated and the log Pow value of the test item was calculated from the calibration equation. The log Pow for the main component was determined to be 5.6 and for the secondary component 5.5 respectively.

The logPow of the main component was chosen as key value for chemical safety assessment as it was present with 75 % in the test item and thus was regarded as worst case assumption.