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Reference
Endpoint:
adsorption / desorption: screening
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 and 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:
KOCWIN (v2.00): estimation using estimated log Kow
GLP compliance:
no
Type of method:
other: Calculation
Specific details on test material used for the study:
SMILES: CC(C)C=NCC1CCCC(CN=CC(C)C)C1
Test temperature:
25 °C
Computational methods:
- Other: log Kow used for estimation: 5.13 (estimated by KOCWIN)
Key result
Type:
Koc
Value:
28 310 L/kg
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value. The substance is within the applicability domain of the model.
Key result
Type:
log Koc
Value:
4.45 dimensionless
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value. The substance is within the applicability domain of the model.

Koc Estimate from Log Kow:


Log Kow  (Kowwin estimate):  5.13


Non-Corrected Log Koc (0.8679 logKow - 0.0004):  4.4519


Fragment Correction(s) -->  NONE                      :   ---


Corrected Log Koc:  4.4519


 


Estimated Koc:  2.831e+004  L/kg

Validity criteria fulfilled:
yes
Conclusions:
Using KOCWIN v2.00 the log Koc of the test item was calculated to be 4.45 at 25 °C. The substance is within the applicability domain of the model.
Executive summary:

The log Koc was calculated using KOCWIN v2.00 as part of EPISuite v4.11 from US Environmental Protection Agency.


Using KOCWIN v2.00 the log Koc of the test item was calculated to be 4.45 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 KOCWIN v2.00 the log Koc of the test item was calculated to be 4.45 at 25 °C. The substance is within the applicability domain of the model.

Key value for chemical safety assessment

Koc at 20 °C:
28 183

Additional information

The test method for the determination of the adsorption coefficient (Koc) of a substance as described for liquid materials in test guideline C.19 of EC Regulation 440/2008 was replaced by a theory based evaluation. Due to the fast and spontaneous hydrolysis of Incorez 397 upon contact with water, experimental determination of the Koc was technically not feasible.


The log Koc was calculated using KOCWIN v2.00 as part of EPISuite v4.11 from US Environmental Protection Agency.


Using KOCWIN v2.00 the log Koc of the test item was calculated to be 4.45 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.