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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:
from 2017-08-11 to 2017-08-12
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
other: Commission Regulation (EU) 2016/266 A.24
Version / remarks:
EC Publication No. O.J. L54/1 of 01 March 2016
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
2.31
Temp.:
20 °C
pH:
>= 4.87 - <= 5.53
Type:
Pow
Partition coefficient:
206
Temp.:
20 °C
pH:
>= 4.87 - <= 5.53

Table 1: Measured and calculated data of the reference substances

Chemical name log Pow
OECD 117
Retention time
(min)
log k
Calculated
Repeatability
ΔlogPow
log unit
Accuracy
log unit
log Pow
Calculated
Thiourea - 2.66 -
2.66
2.65
2.65
2.64
2.64
Mean 2.65
CV% 0.3
2-Butanone 0.3 4.31 -0.203 0.00 0.38 0.68
4.31 -0.203 0.68
4.31 -0.203 0.68
4.31 -0.203 0.68
4.31 -0.203 0.68
4.31 -0.203 0.68
Mean 4.31 -0.203 0.68
CV% 0.0  -  0.0
Acetanilide 1.0 4.29 -0.208 0.02 0.35 0.67
4.29 -0.208 0.67
4.27 -0 214 0.65
4.27 -0 214 0.65
4.26 -0.216 0.65
4.26 -0.216 0.65
Mean 4.27 -0.213 0.65
CV% 0.3 - 1.4
Benzyl alcohol 1.1 4.51 -0.154 0.02 0.31 0.80
4.51 -0.154 0.80
4.49 -0.158 0.79
4.49 -0.158 0.79
4.48 -0.161 0.78
4.48 -0.161 0.78
Mean 4.49 -0.158 0.79
CV% 0.3 - 1.0
Acetophenone 1.7 7.31 0.245 0.01 0.08 1.79
7.31 0.245 1.79
7.28 0.242 1.78
7.28 0.242 1.78
7.27 0.241 1.78
7.27 0.241 1.78
Mean 7.29 0.243 1.78
CV% 0.3 - 0.2
Ethyl benzoate 2.6 15.44 0.684 0.01 0.27 2.87
15.43 0.683 2.87
15.36 0.681 2.87
15.35 0.681 2.87
15.32 0.680 2.86
15.31 0.679 2.86
Mean 15.37 0.681 2.87
CV% 0.4 - 0.2
Benzophenone 3.2 20.00 0.816 0.01 0.00 3.20
19.99 0.816 3.20
19.92 0.814 3.20
19.92 0.814 3.20
19.87 0.813 3.19
19.86 0.813 3.19
Mean 19.93 0.814 3.20
CV% 0.3 - 0.1
Naphthalene 3.6 26.29 0.950 0.01 0.07 3.53
26.26 0.950 3.53
26.17 0.948 3.53
26.18 0.948 3.53
26.12 0.947 3.53
26.11 0.947 3.53
Mean 26.19 0.949 3.53
CV% 0.3 - 0.1

Table 2: Measured and calculated data of test item

Chemical name Retention time (min) log k log Pow Pow Repeatability log unit
Calculated
Bis(methylthio)-methane 10.27 0.459 2.32 207 0.01
10.27 0.459 2.32 207
10.25 0.458 2.31 206
10.25 0.458 2.31 206
10.21 0.455 2.31 203
10.21 0.455 2.31 203
Mean 10.24 0.457 2.31 206  -
Conf.int.(95%) 0.03 - 0.004 1.9  -
CV% 0.3 - - - -
Conclusions:
The log Pow of the test item was determined to be 2.31.
Executive summary:

A study was conducted in accordance with OECD TG 117, Regulation (EU) 440/2008 method A.24 and OPPTS 830.7575 in order to determine the partition coefficient of the test substance using the HPLC method (reference 4.7-1). The retention time was 10.24 (mean of 3 series with two parallel injections each). The log Pow of the test item was determined to be 2.31.

Description of key information

The log Pow of the test item was determined to be 2.31.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.31
at the temperature of:
20 °C

Additional information

A study was conducted in accordance with OECD TG 117, Regulation (EU) 440/2008 method A.24 and OPPTS 830.7575 in order to determine the partition coefficient of the test substance using the HPLC method (reference 4.7-1). The retention time was 10.24 (mean of 3 series with two parallel injections each). The log Pow of the test item was determined to be 2.31 (reference 4.7-1).