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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2009-04-03 to 2009-10-23
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: GLP guideline study followed by QSAR modelling.
Justification for type of information:
QSAR prediction
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Batch No.: 20090302
Purity: 99.42%
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
8.84
Remarks on result:
other: Calculation method
Details on results:
Preparatory assessment:
Approximate solubility of n-octanol was 35 w/w %
Approximate solubility of water was < 1.13E02 w/w %
Approximate Pow was > 3.10E03
Log10 Pow was > 3.49

Main test:

Retention time of Thiourea

Dead Time

Retention Time (min)

Mean Retention Time

(min)

Injection 1

Injection 2

Thiourea

0.732

0.734

0.733

Retention time, capacity factor (k)m Log10 and Log Pow of reference standard:

Standard

Retention Time (min

Mean Retention Time (min)

Capacity Factor (k)

Log10 K

Log10 Pow

Injection 1

Injection 2

Acetophenone

1.044

1.047

1.046

0.426

-0.70

1.7

Benzene

1.287

1.290

1.289

0.758

-0.120

2.1

Toluene

1.501

1.504

1.503

1.050

0.0211

2.7

Naphthalene

1.635

1.638

1.637

1.23

0.09082

3.6

1,2,4-Trichlorobenzene

2.228

2.231

2.230

2.04

0.310

4.2

4,4’-DDT

4.846

4.849

4.848

5.61

0.749

6.2

Retention time, capacity factor (k) and log10 Pow of reference sample, DEHP and the test sample DEHCH has been calculated:

Compound

Injection

Retention time (min)

Capacity factor (k)

Log10 K

Log10 Pow

Area %

DEHCH-1

1

32.439

43.26

1.636

>6.2

82.5

2

32.535

43.39

1.637

>6.2

DEHCH-2

1

35.817

47.86

1.680

>6.2

17.5

2

35.894

47.97

1.681

>6.2

DEHP

1

22.595

29.83

1.475

>6.2

-

2

22.594

29.82

1.475

>6.2

 The measured value of the test sample was not within the acceptable range, therefore QSAR Modelling was used to calculate Log10 Pow.

Conclusions:
Two peaks were identified with the HPLC Method and both peaks were Log10 Pow > 6.2, which are not within the acceptable range of 0 to 6. The Partition coefficient of the test substance was identified as 8.84 using QSAR Modelling.

Description of key information

Partition coefficient: Log pow = 8.84 (OECD 117/calculation method)

Key value for chemical safety assessment

Log Kow (Log Pow):
8.84

Additional information

Two peaks were identified with the HPLC Method and both peaks were Log10 Pow > 6.2, which are not within the acceptable range of 0 to 6. The Partition coefficient of the test substance was therefore identified as 8.84 using QSAR Modelling.