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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:
2018-10-22 to 2018-10-31
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)
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
0.6
Temp.:
30 °C
Remarks on result:
other: Peak 1
Type:
log Pow
Partition coefficient:
1.5
Temp.:
30 °C
Remarks on result:
other: Peak 2
Type:
log Pow
Partition coefficient:
1.9
Temp.:
30 °C
Remarks on result:
other: Peak 3
Type:
log Pow
Partition coefficient:
3
Temp.:
30 °C
Remarks on result:
other: Peak 4
Type:
log Pow
Partition coefficient:
3.6
Temp.:
30 °C
Remarks on result:
other: Peak 5

Results

The determined retention times tR and the calculated capacity factors k (each as mean value of a sixfold determination), given by the following expression, together with the respective relative standard deviations of the reference substances are shown in Table 1: k = (tR - t0,mean) / t0,mean.

Table 1: Determined retention times and calculated capacity factors of reference substances

logPow (*1)

tR mean (n=6) [min]

tR RSD [%]

k mean (n=6) [-]

k RSD [%]

log k [-]

formamide (*2)

-

0.45

0.12

-

-

-

benzyl alcohol

1.1

0.56

0.22

0.25

1.08

-0.60

benzene

2.1

1.02

0.09

1.29

0,16

0,11

toluene

2.7

1.44

0.09

2.22

0.13

0.35

isopropylbenzene

3.7

2.68

0.10

4.99

0.12

0.70

1,2,4-trichlorbenzene

4.2

3.26

0.09

6.29

0.10

0.80

butylated hydroxytoluene

5.3

8.20

0.30

17.35

0.32

1.24

4,4’-DDT

6.5

12.65

0.25

27.33

0.26

1.44

=> linear regression: y = 2,6298 * x + 2.1432 (r² = 0.9551).

(*1) as given from OECD guideline 117 resp. the chemsrc.com website entry of CAS no. 128-37-0 (last review: 22. Oct. 2018);

(*2) formamide was used as hold-up time marker (t0,mean);

The analysis of the test item revealed five detectable signals (referred to as peak 1 to peak 5) with the parameters used. The resulting five logPow values are presented in Table 2 together with the corresponding data (tR values, k values etc.). The IogPow values were calculated using the linear regression of the reference substances as described above.

Table 2: Retention times, capacity factors and logPow values of the test item

peak no.

tR mean (n=3) [min]

tR RSD [%]

k mean (n=3) [-]

k RSD [%]

logk [-]

logPow mean (n=3) [-]

logPow RSD [%]

1

0.56

0.10

0.25

0.52

-0.60

0.6

1.05

2

0.70

0.08

0.57

0.23

-0.25

1.5

0.17

3

0.80

0.00

0.80

0.00

-0.10

1.9

0.00

4

1.41

0.04

2.15

0.06

0.33

3.0

0.02

5

1.99

0.03

3.45

0.04

0.54

3.6

0.01

Conclusions:
The analysis of the test item revealed five detectable signals (referred to as peak 1 to peak 5). The IogPow values were calculated using the linear regression.
Log P (Peak 1) = 0.6;
Log P (Peak 2) = 1.5;
Log P (Peak 3) = 1.9;
Log P (Peak 4) = 3.0;
Log P (Peak 5) = 3.6.
Executive summary:

The log Pow of the test item was investigated according to OECD 117 (HPLC method). Due to the test item consisting of multiple components, the analysis revealed five detectable signals (referred to as peak 1 to peak 5).

The IogPow values were calculated using the linear regression.

Log P (Peak 1) = 0.6;

Log P (Peak 2) = 1.5;

Log P (Peak 3) = 1.9;

Log P (Peak 4) = 3.0;

Log P (Peak 5) = 3.6.

Description of key information

The log Pow of the test item was investigated according to OECD 117 (HPLC method). Due to the test item consisting of multiple components, the analysis revealed five detectable signals (referred to as peak 1 to peak 5).

The IogPow values were calculated using the linear regression.

Log P (Peak 1) = 0.6;

Log P (Peak 2) = 1.5;

Log P (Peak 3) = 1.9;

Log P (Peak 4) = 3.0;

Log P (Peak 5) = 3.6.

Key value for chemical safety assessment

Additional information

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