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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:
31 January 2018 to 01 February 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
other: EU Method A.24 "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatogrpahy (HPLC) method
Version / remarks:
Commission Regulation (EU) No 2016/266 of 7 December 2015 amending, for the purpose of its adaptation to technical progress, the Annex to Regulation (EC) No 440/2008 laying down test methods pursuant to Regulation (EC) No 1907/2006 of the European Parliament and of the Council on the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), Method A.24. “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) method”, Official Journal of the European Union L 54 of 01 March 2016
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
Organisation for Economic Co-operation and Development
(OECD) Guidelines for Testing of Chemicals, Guideline No. 117, “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method” updated Guideline, adopted 13 April 2004
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
No further details specified in the study report.
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
3
Temp.:
25 °C
Remarks on result:
other: pH not specified
Details on results:
The capacity factor k and log Pow for α,α’-Dichloro-p-xylene were calculated based on the calibration data obtained with the reference substances.
The estimated log Pow of the test item based on the chromatograms is 3.00 ± 0.01 (with 95% confidence interval).

Measured and calculated data of the reference substances

Chemical name

log Pow

Retention time (min)

log k

Repeatability ∆ log Pow(max-min) log unit

Reproducibility ∆ log Pow(OECD 117-Calculated) log unit

log Pow

OECD 117

Calculated

Calculated

Thiourea

-

2.28

For determination of dead time

2.32

2.33

2.33

2.33

2.33

Mean

2.32

CV%

0.9

Acetanilide

1.0

3.00

-0.5833

0.01

0.26

0.7

3.00

-0.533

0.7

3.00

-0.533

0.7

2.99

-0.539

0.7

2.99

-0.539

0.7

3.00

-0.533

0.7

Mean

3.00

-0.535

0.7

CV%

0.2

-

-

Benzonitrile

1.6

4.48

-0.031

0.01

0.28

1.9

4.46

-0.035

1.9

4.47

-0.033

1.9

4.46

-0.035

1.9

4.49

-0.029

1.9

4.49

-0.029

1.9

Mean

4.48

-0.032

1.9

CV%

0.3

-

-

Methyl benzoate

2.1

5.66

0.158

0.01

0.22

2.3

5.68

0.161

2.3

5.68

0.161

2.3

5.68

0.161

2.3

5.68

0.161

2.3

5.68

0.161

2.3

Mean

5.68

0.160

2.3

CV%

0.1

-

-

Ethyl benzoate

2.6

7.64

0.360

0.01

0.18

2.8

7.69

0.364

2.8

7.69

0.364

2.8

7.68

0.364

2.8

7.67

0.363

2.8

7.63

0.360

2.8

Mean

7.67

0.363

2.8

CV%

0.3

-

-

Benzophenone

3.2

8.89

0.452

0.01

0.22

3.0

8.88

0.451

3.0

8.87

0.451

3.0

8.83

0.448

3.0

8.87

0.451

3.0

8.87

0.451

3.0

Mean

8.87

0.451

3.0

CV%

0.2

-

-

Naphthalene

3.6

12.44

0.640

0.01

0.20

3.4

12.44

0.640

3.4

12.33

0.635

3.4

12.44

0.640

3.4

12.43

0.639

3.4

12.41

0.638

3.4

Mean

12.42

0.639

3.4

CV%

0.3

-

-

 

Measured and calculated data of test item

 

Retention time (min)

log k

log Pow

Pow

Calculated data

α,α’-Dichloro-p-xylene

9.06

0.463

3.00

1010

8.96

0.457

2.99

977

9.10

0.466

3.01

1024

9.10

0.466

3.01

1024

9.06

0.463

3.00

1010

9.05

0.463

3.00

1007

Mean

9.06

0.463

3.00

1009

Conf. (95%)

0.05

-

0.01

18.2

CV%

0.6

-

-

-

 

Conclusions:
The estimated log Pow of the test item based on the chromatograms is 3.00 ± 0.01 (with 95% confidence interval).
Executive summary:

The partition coefficient of α,α’-Dichloro-p-xylene was estimated using a HPLC method.

The estimated log Pow of the test item based on the chromatograms is 3.00 ± 0.01 (with 95% confidence interval).

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Remarks:
Predicted using EPISuite
Adequacy of study:
supporting study
Study period:
25 January 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
QSAR prediction
Principles of method if other than guideline:
Data is QSAR data.
Type of method:
other: QSAR prediction
Partition coefficient type:
octanol-water
Analytical method:
other:
Key result
Type:
log Pow
Partition coefficient:
3.6
pH:
7.4
Remarks on result:
other: QSAR prediction
Conclusions:
The predicted partition coefficient following in-silico assessment using EPISuite was Log POW 3.60 at pH 7.4.
Executive summary:

The partition coefficient has  been  assessed  by  assessment  of  the  structure  that follows the expect patterns based on mass considerations and structural make up compared  to  known  alerts contained in the EPISuite program. On the basis of the structure the substance, EPISuite has predicted the partition coefficient as Log POW 3.60 at pH 7.4.

Description of key information

The estimated log Pow is 3.00 ± 0.01 (with 95% confidence interval).

Key value for chemical safety assessment

Log Kow (Log Pow):
3
at the temperature of:
25 °C

Additional information

The partition coefficient of α,α’-Dichloro-p-xylene was estimated using a HPLC method.

The estimated log Pow of the test item based on the chromatograms is 3.00 ± 0.01 (with 95% confidence interval).