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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 2002-07-15 to 2003-01-03
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Deviations:
no
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
equivalent or similar to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
2.68
Temp.:
23 °C
pH:
> 3.8 - < 5.5

Table 1. Partition coefficient determination

 

Sample

Name

Solvent

Ratio

Peak

Height

HPLC

µg/mL

Dilution

Factor

Sample

µg/mL

Partition

Coefficient

(P)

logP

Mean logP

6-0764-1X-OCT-BLK

6-0764-1X-H2O-BLK

2.00

10.0

ND

ND

NA

NA

100

1.00

NA

NA

NA

NA

NA

6-0764-1/2X-OCT-1

6-0764-1/2X-H2O-1

1.00

10.0

70821

65574

19.07

3.98

100

1

1907

3.98

479

2.68

2.64

6-0764- 1/2X-OCT-2

6-0764-1/2X-H20-2

1.00

10.0

61835

69165

16.71

4.20

100

1

1671

4.20

398

2.60

 

6-0764-1X-OCT-1

6-0764-1X-H2O-1

2.00

10.0

36465

33189

10.06

2.03

100

1

1006

2.03

496

2.70

2.72

6-0764-1X-OCT-2

6-0764-1X-H2O-2

2.00

10.0

35168

29842

9.72

1.83

100

1

972

1.83

531

2.73

 

6-0764-2X-OCT-1

6-0764-2X-H2O1

4.00

10.0

18329

13701

5.31

0.852

100

1

531

0.852

623

2.79

2.68

6-0764-2X-OCT-2

6-0764-2X-H2O-2

4.00

10.0

18396

24021

5.33

1.47

100

1

533

1.47

363

2.56

 

 

 

 

 

 

Mean

482

2.68

2.68

 

Conclusions:
The log Pow of the test item was determined to be 2.68 at 23 °C.
Executive summary:

A study was conducted in accordance with OPPTS 830.7550, OECD TG 107 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test item using the shake flask method. Three volume ratios octanol to water were tested - 2 to 10 mL, 1 to 10 mL and 4 to 10 mL. Appropriate volumes of water, octanol and stock solution were added to six centrifuge tubes. The tubes were gently mixed for 1 h then they were allowed to stand for another 1 h for phase separation. Carefully samples from both phases were taken and the two phases were analysed using HPLC. The partition coefficient of the test item was determined to be 482 and the log Pow was determined as 2.68.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Please refer to the QMRF and QPRF files provided under the section attached justification.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSAR R.6
Principles of method if other than guideline:
Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES: Oc(ccc1N(=O)(=O))cc1C(F)(F)F
Key result
Type:
log Pow
Partition coefficient:
2.87
Temp.:
25 °C

Log Kow(version 1.68 estimate): 2.87

 

SMILES : Oc(ccc1N(=O)(=O))cc1C(F)(F)F

CHEM  : 4-Nitro-3-(trifluoromethyl)phenol

MOL FOR: C7 H4 F3 N1 O3

MOL WT : 207.11

TYPE 

 NUM

       LOGKOW FRAGMENT DESCRIPTION        

 COEFF 

 VALUE

Frag 

 1 

 C    [aliphatic carbon - No H, not tert]

 0.9723 

 0.9723

Frag 

 3 

 -F     [fluorine, aliphatic attach]     

-0.0031 

 -0.0093

Frag 

 6 

 Aromatic Carbon                          

 0.2940 

 1.7640

Frag 

 1 

 -OH    [hydroxy, aromatic attach]       

-0.4802 

 -0.4802

Frag 

 1 

 -NO2   [nitro, aromatic attach]         

-0.1823 

 -0.1823

Factor

 1 

 Ring reaction -> -NO2 with -OH/amino/azo

 0.5777 

 0.5777

Const

    

 Equation Constant                        

        

 0.2290

Log Kow  =  2.8712

 

Conclusions:
Using KOWWIN v1.68 the log Pow of the test item was calculated to be 2.87 at 25 °C. Molecular weight within range of training and validation set.
Executive summary:

The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using KOWWIN v1.68 the log Kow of the test item was calculated to be 2.87 at 25 °C (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Description of key information

The partition coefficient of the test item was determined at 23 °C to be 2.68. This value was supported with a QSAR estimation.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.68
at the temperature of:
23 °C

Additional information

A key study was conducted in accordance with OPPTS 830.7550, OECD TG 107 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test item using the shake flask method. Three volume ratios octanol to water were tested - 2 to 10 mL, 1 to 10 mL and 4 to 10 mL. Appropriate volumes of water, octanol and stock solution were added to six centrifuge tubes. The tubes were gently mixed for 1 h then they were allowed to stand for another 1 h for phase separation. Carefully samples from both phases were taken and the two phases were analysed using HPLC. The partition coefficient of the test item was determined to be 482 and the log Pow was determined as 2.68.

As a supporting information a QSAR estimation using KOWWIN v1.68 was performed. The logPow was estimated to be 2.87 at 25 °C.