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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:
14-15 Sep 2011
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Guideline study
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
GLP compliance:
no
Remarks:
ISO 9001
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
10.6
Temp.:
55 °C
pH:
5.9

Repeatability: The value of Log Pow derived from repeated measurements (under identical conditions and using the same set of reference substances) was fallen within a range less of ± 0.1 log units.

Retention time of reference items at 210 nm:

Serial N°

Retention time of

Acetanilide

2-Nitrophenol

Toluene

Naphthalene

Phenanthrene

DDT

Decachlorobiphenyl

1

1.298

1.402

1.744

1.889

2.441

2.750

13.153

2

1.292

1.396

1.737

1.882

2.420

2.714

13.281

3

1.292

1.400

1.743

1.890

2.437

2.748

13.422

4

1.292

1.400

1.743

1.891

2.439

2.750

13.420

5

1.294

1.405

1.748

1.896

2.448

2.765

13.569

6

1.294

1.404

1.747

1.896

2.449

2.765

13.564

Mean

1.294

1.401

1.744

1.891

2.439

2.749

13.402

Calibration data:

Injection N°

Average retention time

Average log k

Referenced log Pow

Thiourea (dead time)

1.167

-

 

Acetanilide

1.294

-0.963

1.0

2-Nitrophenol

1,401

-0.696

1.8

Toluene

1.744

-0.306

2.7

Naphthalene

1.891

-0.207

3.6

Phenanthrene

2.439

0.038

4.5

DDT

2.749

0.132

6.5

Decachlorobiphenyl

13.402

1.021

8.2

Reproducibility: the correlation coefficient R for the relationship between log k and log Pow for this set of reference substances was determined to be 0.9657.

Retention data for the test item:

Injection N°

Retention time

log k’

1. peak (83.8% area)

2. peak (5.7% area)

3. peak (7.8% area)

4. peak (2.8% area)

1. peak

2. peak

3. peak

4. peak

1

40.956

49.037

60.817

74.351

1.533

1.613

1.709

1.797

2

40.519

48.628

59.494

73.254

1.528

1.609

1.699

1.791

3

40.723

48.809

60.643

73.736

1.530

1.611

1.707

1.794

4

40.574

48.276

61.002

74.002

1.529

1.615

1.710

1.795

Mean

1.530

1.612

1.706

1.794

Log Pow was extrapolated as follows:

Log Pow = 3.8762 log k + 4.5859

obtaining values: 10.5; 10.8; 11.2; 11.5, for peaks 1., 2., 3., 4., respectively.

Weighted mean: log Pow = 10.6

Description of key information

log Pow = 10.6 at 55 °C, pH = 5.9

Key value for chemical safety assessment

Log Kow (Log Pow):
10.6
at the temperature of:
55 °C

Additional information

The partition coefficient of the substance 1,2,4-benzenetricarboxylic acid (CAS 94279-36-4) was determined according to the OECD Guideline 117 and other guidelines. It is believed that log Pow does not dependent significantly on the temperature, thus the result at 55 °C can be accepted for risk assessment.