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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
From 1st Oct 2010 to 04 Nov 2010
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of relevant results.
Reason / purpose:
reference to other study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Remarks:
Swiss GLP Monitoring Authorities (inspected on 04-05 May 2009 / signed on 17 July 2009)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
other: KowWin calculation method (Epiwin v3.10)
Type:
log Pow
Partition coefficient:
2.46
Temp.:
30 °C
pH:
6
Remarks on result:
other: cis isomer
Key result
Type:
log Pow
Partition coefficient:
2.61
Temp.:
30 °C
pH:
6
Remarks on result:
other: trans isomer
Details on results:
See "Any other information on results incl tables"

Preliminary estimate

A preliminary assessment of the partition coefficient was made based on the KowWin calculation method (Epiwinv3.10) using the structure of the test material:

Approximate Pow: 1230

LogPow estimate: 3.09

 

Test (HPLC method)

The capacity factor was determined using the equation: k = (tr– t0) / t0, where:

K = capacity factor

tr= retention time

t0 = dead time (min)

 

Calibration

The retention times, capacity factors (k) and log10Powvalues for the reference standards are shown in table 4.2.

 

Table 4.2

 

RT 1

RT 2

RT 3

RT 4

RT 5

Mean RT

STD

CV %

K

Log10 K

Log10Pow

 

(min)

(min)

(min)

(min)

(min)

(min)

 

 

 

 

 

 (To) Dead Time

3.70

3.70

3.70

3.70

3.70

3.70

0.00

0.00%

0

-

-

Anisole

7.67

7.68

7.68

7.66

7.68

7.67

0.01

0.12%

1.07

0.031

2.10

EthylBenzoate

8.86

8.86

8.86

8.85

8.87

8.86

0.01

0.08%

1.39

0.144

2.60

Toluene

10.19

10.19

10.20

10.18

10.20

10.19

0.01

0.08%

1.75

0.244

2.70

Ethyl Benzene

12.98

12.99

12.99

12.97

13.00

12.99

0.01

0.09%

2.51

0.400

3.20

Cumene

16.22

16.23

16.24

16.22

16.24

16.23

0.01

0.06%

3.39

0.530

3.70

Biphenyl

18.21

18.24

18.25

18.23

18.26

18.24

0.02

0.11%

3.93

0.594

4.00

 

From the calibration curve (see"background attached material") the following data were obtained:

 

Correlation

0.9921

Slope

3.2128

Intercept

2.0094

 

Partition coefficient of sample

 

The retention times, capacity factors (k) and log10Pow values determined for the sample are shown in table 4.3.

Table 4.3

 

RT 1

RT 2

RT 3

RT 4

RT 5

Mean RT

STD

CV %

K

Log10 K

Log10Pow

 

(min)

(min)

(min)

(min)

(min)

(min)

 

 

 

 

 

 (To) Dead Time

3.70

3.70

3.70

3.70

3.70

3.70

0.00

0.00%

0.00

-

-

isomer 1 (cis)

8.81

8.81

8.80

8.82

8.82

8.81

0.01

0.09%

1.382

0.140

2.46

isomer 2 (trans)

9.38

9.38

9.37

9.39

9.38

9.38

0.01

0.08%

1.535

0.186

2.61

 

RT= Retention time

Mean RT= Mean retention time

STD= standard deviation

CV= coefficient of variation

 

The partition coefficient was calculated using the following equation:

 

Log10Pow =  slope  x   Log10K + intercept

Conclusions:
The substance has low potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).
Executive summary:

Introduction.

Partition Coefficient of the test substance was determined using the HPLC method, EU Method A8 / OECD Method 117.

Method.

A preliminary assessment of the partition coefficient was made based on the KowWin calculation method (Epiwin v3.10) using the structure of the test material; an estimated log P of 3.09 was calculated using this QSAR. The definitive test was carried out using the HPLC method at a slightly acidic pH at which no significant dissociation of the test material occurs.

Results

The substance elutes as two peaks, having logPow values of 2.46 and 2.61 at 30°C, corresponding to cis and trans isomers respectively, based on typical ratio.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
23rd December 1994 to 31 March 1995
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Remarks:
Study conducted in compliance with agreed protocols, however, the result should be considered with restrictions due to choice of reference substances. pH at which experiment was carried out is not reported in the study report.
Reason / purpose:
reference to other study
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Remarks:
Date of inspection: 31st January 1994 Date of signature: 16th March 1994
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Container: metal canister
Storage conditions: Room temperature until 1st December 1994, thereafter room temperature in the dark.
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
3.04
Temp.:
30 °C
Remarks on result:
other: cis isomer; pH not stated in the study report
Type:
log Pow
Partition coefficient:
3.19
Temp.:
30 °C
Remarks on result:
other: trans isomer; pH not stated in the study report
Details on results:
The mean retention time of thiourea was determined to be 2.802 minutes.

The preliminary test determined the partition coefficient to be greater than 182. (Log 10 Pow = >2.26).

Retention time of calibration standards

Standard

Retention time (minutes)

Injection 1

Injection 2

Injection 3

Benzyl alcohol

3.551

3.547

3.55

Benzonitrile

3.965

3.960

3.96

Benzene

4.873

4.867

4.87

Toluene

5.985

5.977

5.98

Naphthalene

6.957

6.946

6.95

Phenanthrene

11.348

11.323

11.3

Triphenylamine

22.511

22.457

22.5

DDT

28.062

28.007

28.0

Capacity factors k, Lok K and Log Pow for standards

Standard

Capacity factor k

Log10K

Log10Pow

Benzyl alcohol

0.267

-0.573

1.1

Benzonitrile

0.414

-0.383

1.6

Benzene

0.738

-0.132

2.1

Toluene

1.14

5.50E-02

2.7

Naphthalene

1.48

0.171

3.6

Phenanthrene

3.05

0.484

4.5

Triphenylamine

7.02

0.847

5.7

DDT

9.01

0.954

6.2

Retention times of test material

Injection

Retention time (min)

Capacity factor k

Log10 k

Log10 Pow

Mean

1

2

6.045

6.039

1.16

1.16

6.33E-02

6.26E-02

3.04

3.04

3.04

1

2

6.389

6.383

1.28

1.28

0.107

0.107

3.19

3.19

3.19

Conclusions:
The substance has low potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).
Executive summary:

Method: The experimental procedure used complied with that specified in EU Method A8, with HPLC.

Result:

The substance elutes as two peaks, having logPow values of 3.04 and 3.19 at 30°C, corresponding to cis and trans isomers respectively, based on typical ratio.

Description of key information

Partition coefficients Log Kow= 2.46 and 2.61 (cis- and trans- isomer respectively) (experimental, HPLC method; at 30°C and pH6)
Low potential for bioaccumulation.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.61
at the temperature of:
30 °C

Additional information

Two tests were performed to determine the partition coefficient of the test material. Both tests were identical excepted in the selection of the reference substances used to extrapolate the logKow of the test substance. Results were found to be consistent, considering an accuracy of +/-0.5 unit for the HPLC method. However, the reference substances selected in the Firmenich study were considered more appropriate to determine the partition coefficient of the test substance: i.e. selected with better structural similarity and to cover a range of the predicted value +/- 2 (logKow from 2.1 to 4.00) in this key study, whereas common references were used in the supporting SPL study (log Kow from 1.1 to 6.2).

For purpose of CSA, the higher value of the two isomers (worst-case) is retained as key data.