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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2021-04-13
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
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:
Calculation using KOWWIN Program (v1.68)
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES: CC(C)C=NCC1CCCC(CN=CC(C)C)C1
Key result
Type:
log Pow
Partition coefficient:
5.13
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value. The substance is not completely within the applicability domain of the model. An estimated correction factor was used.

KOWWIN Program (v1.68) Results:


===============================


 


Log Kow(version 1.69 estimate): 5.13


 


SMILES : CC(C)C=NCC1CCCC(CN=CC(C)C)C1


CHEM   :


MOL FOR: C16 H30 N2


MOL WT : 250.43






























































TYPE 



 NUM



        LOGKOW FRAGMENT DESCRIPTION        



  COEFF 



  VALUE



Frag 



  4 



  -CH3    [aliphatic carbon]               



 0.5473 



  2.1892



Frag 



  6 



  -CH2-   [aliphatic carbon]               



 0.4911 



  2.9466



Frag 



  6 



  -CH     [aliphatic carbon]               



 0.3614 



  2.1684



Frag 



  2 



  -N=C     [aliphatic attach]              



-0.0010 



 -0.0020



Factor



  2 



  -CH=N-C   [linear imine]   correction    



-1.2000**



 -2.4000



Const



    



  Equation Constant                         



        



  0.2290



NOTE 



    



  An estimated coefficient (**) used                 



 



 



Log Kow   =   5.1312

Conclusions:
Using KOWWIN v1.68 the logPow of the test item was calculated to be 5.13 at 25 °C. The substance is not completely within the applicability domain of the model. Thus the estimation may be less 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 5.13 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

Using KOWWIN v1.68 the logPow of the test item was calculated to be 5.13 at 25 °C. The substance is not completely within the applicability domain of the model. Thus the estimation may be less accurate.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.13
at the temperature of:
25 °C

Additional information

The determination of the octanol-water partition coefficient (Kow), according to EU Method A.8 was replaced by a QSAR calculation. Due to immediate hydrolysis of Incorez 397 upon contact with water experimental determination of the partition coefficient was technically not feasible.


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 5.13 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.