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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 2020-11-02 to 2020-11-04
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
1995
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
2008
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
gas chromatography
mass spectrometry
Key result
Type:
log Pow
Partition coefficient:
-0.12
Temp.:
20 °C
pH:
>= 7.71 - <= 8.6
Remarks on result:
other: Data not available yet.















































































































Ratio of solvents
(n-octanol : water)



Measured concentration in
n-octanol phase
(µg/mL)



Measured concentration in
aqueous phase
(µg/mL)



pH



 



1:2



261.2



346.8



8.60



 



253.7



348.3



8.60



 



268.4



345.5



8.55



 



Mean



261.1



346.8



8.58



 



Ratio of solvents
(n-octanol : water)



Measured concentration in
n-octanol phase
(µg/mL)



Measured concentration in
aqueous phase
(µg/mL)



pH



 



2:1



283.9



380.3



7.88



 



278.8



384.8



7.81



 



285.9



392.3



7.71



 



Mean



282.8



385.8



7.80



 



Ratio of solvents
(n-octanol : water)



Partition coefficient



Log Partition coefficient



 



Pow



Log Pow



 



1:1



0.8



-0.12



 



1:2



0.8



-0.12



 



2:1



0.7



-0.13



 



Mean all



0.8



-0.12



 



Conf. int. (95 %)



0.016



0.009



 


Conclusions:
The mean log Pow was determined to be -0.12 at 20 °C.
Executive summary:

A study was conducted in accordance with OECD TG 107, Regulation (EU) No. 440/2008, Method A.8 and OPPTS 830.7570 in order to determine the partition coefficient of the test substance using the flask method. Three experiments were carried out applying different solvent ratios, 1:1, 1:2 and 2:1. The concentration was measured in both phases by a validated GC-MS method. The pH in the water phase was between 7.71 to 8.6. The mean log Pow was determined to be -0.12 at 20 °C.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
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: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Version / remarks:
May 2008
Deviations:
no
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: O(CCO)CC=C
Key result
Type:
log Pow
Partition coefficient:
-0.061
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value. The substance is within the applicability domain of the model.

Experimental Database Structure Match:

Name     :  ETHANOL, 2-(2-PROPENYLOXY)-

CAS Num  :  000111-45-5

Exp Log P:  -0.10

Exp Ref  :  TANII,H ET AL. (1992)

 

SMILES : O(CCO)CC=C

CHEM   : Ethanol, 2-(2-propenyloxy)-

MOL FOR: C5 H10 O2

MOL WT : 102.13

 

TYPE 

 NUM

        LOGKOW FRAGMENT DESCRIPTION        

  COEFF 

  VALUE

Frag 

  3 

  -CH2-   [aliphatic carbon]               

 0.4911 

  1.4733

Frag 

  1 

  =CH2    [olefinic carbon]                

 0.5184 

  0.5184

Frag 

  1 

  =CH- or =C<  [olefinc carbon]            

 0.3836 

  0.3836

Frag 

  1 

  -OH     [hydroxy, aliphatic attach]      

-1.4086 

 -1.4086

Frag 

  1 

  -O-     [oxygen, aliphatic attach]       

-1.2566 

 -1.2566

Const

    

  Equation Constant                        

        

  0.2290

Log Kow   =  -0.0609

Conclusions:
Using KOWWIN v1.68 the logPow of the test item was calculated to be -0.0609 at 25 °C. The substance is within the applicability domain of the model. Thus the estimation is considered to be accurate.
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 -0.0609 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 mean log Pow was determined to be -0.12 at 20 °C.

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.12
at the temperature of:
20 °C

Additional information

A study was conducted in accordance with OECD TG 107, Regulation (EU) No. 440/2008, Method A.8 and OPPTS 830.7570 in order to determine the partition coefficient of the test substance using the flask method. Three experiments were carried out applying different solvent ratios, 1:1, 1:2 and 2:1. The concentration was measured in both phases by a validated GC-MS method. The pH in the water phase was between 7.71 to 8.6. The mean log Pow was determined to be -0.12 at 20 °C.


This value is in good accordance with the value estimated with KOWWIN v1.68. The calculated log Pow is -0.0609 at 25 °C.