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Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
from 2017-09-29 to 2017-09-30
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)
Deviations:
no
Qualifier:
according to guideline
Guideline:
other: Commission Regulation (EU) No. 2016/266, method A.24
Version / remarks:
L54/1, 01 March 2016
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
1.59
Temp.:
20 °C
pH:
7
Type:
Pow
Partition coefficient:
39
Temp.:
20 °C
pH:
7

Calibration

The three calibration series and three test item series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using eight reference items. The capacity factors (k) were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values. The equation of the curve fitted to the calibration points is as follows: log k = 0.384* log Pow - 0.615 (Rsq = 0.94).

Table 1: Measured and calculated data of the reference substances

Chemical name log Pow
OECD 117		 Retention
time (min)		 log k
calculated		 Repeatability
Δlog Pow
log unit		 Accuracy
log unit		 log Pow
calculated
Thiourea  - 2.43 -
2.43
2.43
2.43
2.43
2.43
Mean 2.43
CV% 0.00
Acetanilide 1.0 3.52 -0.348 0.00 0.31 0.7
3.52 -0.348 0.7
3.52 -0.348 0.7
3.52 -0.348 0.7
3.52 -0.348 0.7
3.52 -0.348 0.7
Mean 3.52 -0.348 0.7
CV% 0.00  -  -
Benzyl alcohol 1.1 3.69 -0.285 0.01 0.25 0.9
3.69 -0.285 0.9
3.68 -0.289 0.8
3.69 -0.285 0.9
3.68 -0.289 0.8
3.69 -0.285 0.9
Mean 3.69 -0.286 0.9
CV% 0.14 - -
Benzonitrile 1.6 5.56 0.110 0.00 0.28 1.9
5.56 0.110 1.9
5.55 0.109 1.9
5.55 0.109 1.9
5.55 0.109 1.9
5.56 0.110 1.9
Mean 5.56 0.109 1.9
CV% 0.10 - -
Acetophenone 1.7 5.35 0.080 0.00 0.11 1.8
5.34 0.078 1.8
5.34 0.078 1.8
5.34 0.078 1.8
5.34 0.078 1.8
5.34 0.078 1.8
Mean 5.34 0.079 1.8
CV% 0.08 -  - 
Nitrobenzene 1.9 6.52 0.226 0.00 0.29 2.2
6.52 0.226 2.2
6.52 0.226 2.2
6.52 0.226 2.2
6.52 0.226 2.2
6.52 0.226 2.2
Mean 6.52 0.226 2.2
CV% 0.00 - -
Ethyl benzoate 2.6 9.46 0.461 0.00 0.20 2.8
9.46 0.461 2.8
9.46 0.461 2.8
9.46 0.461 2.8
9.46 0.461 2.8
9.45 0.461 2.8
Mean 9.46 0.461 2.8
CV% 0.04 - -
Benzophenone 3.2 11.30 0.562 0.00 0.14 3.1
11.30 0.562 3.1
11.30 0.562 3.1
11.30 0.562 3.1
11.30 0.562 3.1
11.30 0.562 3.1
Mean 11.30 0.562 3.1
CV% 0.00 -  - 
Naphthalene 3.6 14.42 0.693 0.00 0.19 3.4
14.42 0.693 3.4
14.43 0.694 3.4
14.42 0.693 3.4
14.42 0.693 3.4
14.42 0.693 3.4
Mean 14.42 0.693 3.4
CV% 0.03  -   - 

Table 2: Measured and calculated data of test item

Chemical name Retention
time (min)		 log k log Pow Pow Repeatability
log unit
Calculated
4-Bromobenzyl
alcohol		 4.83 -0.005 1.59 39 0.00
4.83 -0.005 1.59 39
4.84 -0.004 1.59 39
4.83 -0.005 1.59 39
4.84 -0.004 1.59 39
4.83 -0.005 1.59 39
Mean 4.83 -0.005 1.59 39 -
Conf.int. (95%) 0.01 - 0.003 0.23 -
CV% 0.11 - - - -
Conclusions:
The partition coefficient (log Pow) of the test item was determined to be 1.59 ± 0.003 (95 % confidence interval).
Executive summary:

A study was performed according to OECD guideline No. 117, Commission Regulation (EU) No. 2016/266, method A.24 and OPPTS 830.7570 in order to determine the partition coefficient of the test item by using the HPLC method. Eight chemicals for which the log Pow has been reported were used for calibration the elution time in units of log Pow. Three series of the reference solutions and the test item were measured with two parallel injections, each. The partition coefficient (log Pow) of the test item was determined to be 1.59 ± 0.003 (95 % confidence interval).

Description of key information

The partition coefficient (log Pow) of the test item was determined to be 1.59 ± 0.003 (95 % confidence interval).

Key value for chemical safety assessment

Log Kow (Log Pow):
1.59
at the temperature of:
20 °C

Additional information

A study was performed according to OECD guideline No. 117, Commission Regulation (EU) No. 2016/266, method A.24 and OPPTS 830.7570 in order to determine the partition coefficient of the test item by using the HPLC method (reference 4.7-1). Eight chemicals for which the log Pow has been reported were used for calibration the elution time in units of log Pow. Three series of the reference solutions and the test item were measured with two parallel injections, each. The partition coefficient (log Pow) of the test item was determined to be 1.59 ± 0.003 (95 % confidence interval).