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Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018-02
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: REACH Guidance on QSAR R.6
Principles of method if other than guideline:
KOCWIN (v2.00): estimation using estimated or experimentally derived log Kow
GLP compliance:
no
Type of method:
other: Calculation
Specific details on test material used for the study:
SMILES : C1=C(C)C=CC(C(C)C)C1
Test temperature:
25 °C
Computational methods:
- Other: log Kow used for estimation: 5.74 (experimental value, IUCLID Section 4.7)
Key result
Type:
Koc
Value:
95 800 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:
4.981 dimensionless
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value. The substance is within the applicability domain of the model.

Assessment of estimation domain (molecular weight, fragments, correction factors):

Correction Factor Descriptor Coefficient for Molecular Connectivity Index (MCI) Regression Methodology Coefficient for log Kow Regression Methodology Occurrence No. of instances
of each bond
found for the
current substance
(new model)  Remark (number of compounds (max per structure)  
         not applicable 
Validity criteria fulfilled:
yes
Conclusions:
Using KOCWIN v2.00 the log KOC of the test item was calculated to be 4.9813 at 25 °C. The substance is within the applicability domain of the model.
Executive summary:

The logKoc 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 4.9813 at 25 °C (EPI Suite, 2014).

The Henry's law constant was calculated from the available information on the physical-chemical properties of the substance with Henrywin (EPIWEB 4.1), giving a value of 31300.0 Pa·m3/mol. This indicates that the substance has a very high volatility under environmental conditions.

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 isrelevant 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.

Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018-02
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: REACH Guidance on QSAR R.6
Principles of method if other than guideline:
KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)
GLP compliance:
no
Type of method:
other: Calculation
Specific details on test material used for the study:
SMILES : C1=C(C)C=CC(C(C)C)C1
Test temperature:
25 °C
Key result
Type:
Koc
Value:
1 120 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:
3.049 dimensionless
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value. The substance is within the applicability domain of the model.

Assessment of estimation domain (molecular weight, fragments, correction factors):

Correction Factor Descriptor Coefficient for Molecular Connectivity Index (MCI) Regression Methodology Coefficient for log Kow Regression Methodology Occurrence No. of instances
of each bond
found for the
current substance
(new model)  Remark (number of compounds (max per structure)  
         not applicable  
Validity criteria fulfilled:
yes
Conclusions:
Using KOCWIN v2.00 the log KOC of the test item was calculated to be 3.0491 at 25 °C. The substance is within the applicability domain of the model.
Executive summary:

The logKoc was calculated using KOCWIN v2.00 as part of EPISuite v2.00 from US Environmental Protection Agency.

Using KOCWIN v2.00 the log KoC of the test item was calculated to be 3.0491 at 25 °C (EPI Suite, 2014).

The Henry's law constant was calculated from the available information on the physical-chemical properties of the substance with Henrywin (EPIWEB 4.1), giving a value of 31300.0 Pa·m3/mol. This indicates that the substance has a very high volatility under environmental conditions.

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 Koc and Log Koc of the substance were determined to be 48460.0 L/kg and 4.0152, respectively.

Key value for chemical safety assessment

Koc at 20 °C:
48 460

Additional information

In accordance with Annex XI section 1.3, the adsorption/desorption study (required in Annex VIII, section 9.3.1) was covered by QSAR prediction. With the QSAR KOCWIN v2.00 the Koc value was calculated using the MCI and logKow method. The mean value of both is used as key value.

[LogKoc: 4.0152]