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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:
02 June 1994 to 03 June 1994
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Remarks:
Minor limitations in study design (calibration and test substance wavelength, replication) and reporting (pH).
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
1989
Deviations:
not specified
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
not specified
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
5.1
Temp.:
23 °C
pH:
7
Remarks on result:
other: pH was not reported, therefore assumed as neutral
Type:
log Pow
Partition coefficient:
5.6
Temp.:
23 °C
pH:
7
Remarks on result:
other: Calculation with the hydrophobic fragmental constant
Remarks:
pH was not reported, therefore assumed as neutral

Table 1. Reference substance and test item partition coefficients

 Reference substance  log Pow  tR1  tR2  tRm  k  log k
 Thiourea  -  1.72  1.72  1.72  -  -
 Aniline  0.9  2.18  2.18  2.18  0.267  -0.573
 Acetophenone  1.7  2.42  2.42  2.42  0.407  -0.390
 Benzophenone  3.2  3.29  3.28  3.29  0.910  -0.041
 Naphthalene  3.6  3.74  3.73  3.74  1.172  0.069
 1,2,4-trichlorobenzene  4.2  5.18  5.17  5.18  2.009  0.303
 n-butylbenzene  4.6  5.81  5.79  5.80  2.372  0.375
 Triphenylamine  5.7  7.94  7.91  7.93  3.608  0.557
 Test item  5.1  6.69  6.68  6.685  2.887  0.460

tR1: retention time of first calibration

tR2: retention time of second calibration

tRm: average retention time of first and second calibrations

k = capacity factor = (tR/t0)-1, where t0 is dead time (retention time of thiourea)

Linear regression parameters:

log Pow = a * log k + b

r2 = 0.990, a = 4.019, b = 3.242

Conclusions:
The log Pow was determined to be 5.1 at 23°C.
Executive summary:

The n-octanol/water partition coefficient of the test substance was determined according to OECD Guideline 117 (HPLC method). The log Pow was determined to be 5.1 at 23°C. This study is considered to be reliable with restriction (Klimisch 2), as there are minor deficiencies in study design (different calibration and testing wavelengths, only one replicate tested) and reporting (pH).

Description of key information

The log Pow was determined to be 5.1 at 23°C, as determined by the HPLC method.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.1
at the temperature of:
23 °C

Additional information

The n-octanol/water partition coefficient of the test substance was determined according to OECD Guideline 117 (HPLC method). The log Pow was determined to be 5.1 at 23°C. This study is considered to be reliable with restriction (Klimisch 2), as there are minor deficiencies in study design (different calibration and testing wavelengths, only one replicate tested) and reporting (pH).