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Endpoint:
adsorption / desorption: screening
Data waiving:
study technically not feasible
Justification for data waiving:
other:
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
09.10.2019
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:
other: REACH guidance on QSAR R.6
Principles of method if other than guideline:
KOCWIN (v2.00): estimation using experimentally derived log Kow (please refer to IUCLID section 4.7)
GLP compliance:
no
Type of method:
other: QSAR estimation: KOCWIN v2.00: Koc estimate from log Kow
Specific details on test material used for the study:
SMILES: O=CC(C)(C)COC(=O)C
Test temperature:
25 °C
Computational methods:
- Other: log Kow used for estimation: 1.36 (experimentally derived, please refer to IUCLID section 4.7)
Key result
Type:
Koc
Value:
24.13 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:
1.383 dimensionless
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value. The substance is within the applicability domain of the model.

KOCWIN Program (v2.00) Results:

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

SMILES : O=CC(C)(C)COC(=O)C

CHEM  : 2,2-dimethyl-3-oxopropyl acetate

MOL FOR: C7 H12 O3

MOL WT : 144.17

--------------------------- KOCWIN v2.00 Results ---------------------------

 

Koc Estimate from Log Kow:

-------------------------

Log Kow (user entered)

1.36

Non-Corrected Log Koc (0.55313 logKow + 0.9251) 

1.6774

Fragment Correction(s)

 

1 Ester (-C-CO-O-C-) or (HCO-O-C) 

-0.0656

1 Misc (C=O) Group (aliphatic attach)

-0.2293

Corrected Log Koc

1.3825

Estimated Koc

24.13 L/kg

 

Conclusions:
Using KOCWIN v2.00 the log Koc of the test item was calculated to be 1.3825 and the Koc to be 24.13 L/kg at 25 °C.
Executive summary:

The log Koc was calculated using KOCWIN v2.00 via log Kow method 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 1.3825 and the Koc to be 24.13 L/kg at 25 °C.

Assessment of estimation domain

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.

Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
09.10.2019
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:
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: QSAR estimation: KOCWIN v2.00: Koc estimate from MCI
Specific details on test material used for the study:
SMILES: O=CC(C)(C)COC(=O)C
Test temperature:
25 °C
Key result
Type:
Koc
Value:
1.077 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:
0.032 dimensionless
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value. The substance is within the applicability domain of the model.

KOCWIN Program (v2.00) Results:

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

SMILES : O=CC(C)(C)COC(=O)C

CHEM  : 2,2-dimethyl-3-oxopropyl acetate

MOL FOR: C7 H12 O3

MOL WT : 144.17

--------------------------- KOCWIN v2.00 Results ---------------------------

 

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index  

4.477

Non-Corrected Log Koc (0.5213 MCI + 0.60)  

2.9337

Fragment Correction(s)

 

1 Ester (-C-CO-O-C-) or (HCO-O-C) 

-1.2970

1 Misc (C=O) Group (aliphatic attach)

-1.6047

Corrected Log Koc  

0.0321

Estimated Koc

1.077 L/kg

 

Conclusions:
Using KOCWIN v2.00 the log Koc of the test item was calculated to be 0.0321 and the Koc to be 1.077 L/kg at 25 °C.
Executive summary:

The log Koc was calculated using KOCWIN v2.00 via MCI method 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 0.0321 and the Koc to be 1.077 L/kg at 25 °C.

Assessment of estimation domain

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.

Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
09.10.2019
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:
other: REACH guidance on QSAR R.6
Principles of method if other than guideline:
KOCWIN (v2.00): estimation using experimentally derived log Kow (please refer to IUCLID section 4.7)
GLP compliance:
no
Type of method:
other: QSAR estimation: KOCWIN v2.00: Koc estimate from log Kow
Specific details on test material used for the study:
SMILES: CC1(C)CC(N)CC(C)(CN)C1
Test temperature:
25 °C
Computational methods:
- Other: log Kow used for estimation: 0.99 (experimentally derived, please refer to IUCLID section 4.7)
Key result
Type:
Koc
Value:
12.4 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:
1.093 dimensionless
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value. The substance is within the applicability domain of the model.

KOCWIN Program (v2.00) Results:

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

SMILES : CC1(C)CC(N)CC(C)(CN)C1

CHEM  : 3-aminomethyl-3,5,5-trimethylcyclohexylamine

MOL FOR: C10 H22 N2

MOL WT : 170.30

--------------------------- KOCWIN v2.00 Results ---------------------------

 

Koc Estimate from Log Kow:

-------------------------

Log Kow (user entered)

0.99

Non-Corrected Log Koc (0.55313 logKow + 0.9251)

1.4727

Fragment Correction(s)

 

1  Nitrogen to Carbon (aliphatic) (-N-C)

-0.0218

1  Nitrogen-to-Cycloalkane (aliphatic)

-0.3576

Corrected Log Koc

1.0933

Estimated Koc

12.4 L/kg

 

Conclusions:
Using KOCWIN v2.00 the log Koc of the test item was calculated to be 1.0933 and the Koc to be 12.4 L/kg at 25 °C.
Executive summary:

The log Koc was calculated using KOCWIN v2.00 via log Kow method 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 1.0933 and the Koc to be 12.4 L/kg at 25 °C.

Assessment of estimation domain

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.

Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
09.10.2019
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:
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: QSAR estimation: KOCWIN v2.00: Koc estimate from MCI
Specific details on test material used for the study:
SMILES: CC1(C)CC(N)CC(C)(CN)C1
Test temperature:
25 °C
Key result
Type:
Koc
Value:
211 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:
2.324 dimensionless
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value. The substance is within the applicability domain of the model.

KOCWIN Program (v2.00) Results:

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

SMILES : CC1(C)CC(N)CC(C)(CN)C1

CHEM  : 3-aminomethyl-3,5,5-trimethylcyclohexylamine

MOL FOR: C10 H22 N2

MOL WT : 170.30

--------------------------- KOCWIN v2.00 Results ---------------------------

 

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index  

5.369

Non-Corrected Log Koc (0.5213 MCI + 0.60)  

3.3985

Fragment Correction(s)

 

1  Nitrogen to Carbon (aliphatic) (-N-C) 

-0.2127

1  Nitrogen-to-Cycloalkane (aliphatic)   

-0.8616

Corrected Log Koc  

2.3242

Estimated Koc

211 L/kg

 

Conclusions:
Using KOCWIN v2.00 the log Koc of the test item was calculated to be 2.3242 and the Koc to be 211 L/kg at 25 °C.
Executive summary:

The log Koc was calculated using KOCWIN v2.00 via MCI method 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 2.3242 and the Koc to be 211 L/kg at 25 °C.

Assessment of estimation domain

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

Due to rapid decomposition (hydrolysis) of the test substance upon contact with water, measurement of the adsorption behaviour of the test substance is technically not feasible. Using QSAR models the Koc values of the degradation products were predicted. All estimated logKoc values for the degradation products are below the treshold of 3, therefore, the test item and its degradation products are not considered to be adsorptive.The Koc of CAS 2855-13-1 (Koc = 211 L/kg) was regarded as worst case assumption and was, therefore, chosen as key value for chemical safety assessment.

Key value for chemical safety assessment

Koc at 20 °C:
211

Additional information

In accordance with Section 2 of Annex XI from the REACH Regulation (EC) No 1907/2006, “testing for specific endpoint may be omitted, if it is technically not possible to be conducted as a consequence of the properties of the substance”. Due to rapid decomposition (hydrolysis) of the test substance upon contact with water, measurement of the adsorption behaviour of the test substance is technically not possible (see section 5.1.2). To address this endpoint, a weight of evidence approach was applied taking into account the adsorption constants of the degradation products. No experimentally determined Koc values for the degradation products are available, thus, the Koc values were estimated with QSAR. The degradation product CAS 16184-79-5 (Aldehyde A) is readily biodegradable (see ECHA Disseminated dossier) is not considered to be critical. The other degradation product CAS 2855-13-2 (Isophorone diamine) is hydrolytically stable, but is not readily or inherently biodegradable (see ECHA Disseminated dossier). This degradation product is not considered as critical due to low logKow value of 0.99.

The degradation products of the substance are 2,2-dimethyl-3-oxopropyl acetate (CAS 16184 -79 -5) and 3-aminomethyl-3,5,5-trimethylcyclohexylamine (CAS 2855-13-2). The logKoc of the two degradation products were calculated using KOCWIN v2.00 via MCI and log Kow method as part of EPISuite v4.11 from US Environmental Protection Agency.

Using the MCI method the logKoc of the first degradation product, CAS 16184-79-5, was calculated to be 0.0321 and the Koc to be 1.077 L/kg at 25 °C. Using the logKow method the logKoc was calculated to be 1.3825 and the Koc to be 24.13 L/kg at 25 °C. Using the MCI method the logKoc of the secodn degradation product, CAS 2855-13-2, was calculated to be 2.3242 and the Koc to be 211 L/kg at 25 °C. Using the logKow method the logKoc was calculated to be 1.0933 and the Koc to be 12.4 L/kg at 25 °C.

Both substances are within the applicability domain the models. Thus, the estimations of the Koc are considered to be accurate. All estimated logKoc values for the degradation products are below the treshold of 3, therefore, the test item and its degradation products are not considered to be adsorptive. The Koc of CAS 2855-13-1 (Koc = 211 L/kg) was regarded as worst case assumption and was, therefore, chosen as key value for chemical safety assessment.

 

Assessment of estimation domain

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.