N-[3-({[2,2-dimethyl-3-(morpholin-4-yl)propylidene]amino}methyl)-3,5,5-trimethylcyclohexyl]-2,2-dimethyl-3-(morpholin-4-yl)propan-1-imine

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2015-04-10

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:

QSAR prediction

Principles of method if other than guideline:

KOCWIN (v2.00): estimation using estimated 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

Test temperature:

25 °C

Computational methods:

- Other: log Kow used for estimation: 5.71 (estimated by KOCWIN, please refer to IUCLID section 4.7)

Key result

Type:

Koc

Value:

5 910 L/kg

Temp.:

25 °C

Remarks on result:

other: For assessment of the estimation domain and the applicability of the model please refer to the attached QMRF and QPRF documents.

Key result

Type:

log Koc

Value:

3.772 dimensionless

Temp.:

25 °C

Remarks on result:

other: For assessment of the estimation domain and the applicability of the model please refer to the attached QMRF and QPRF documents.

KOCWIN Program (v2.00) Results:

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

SMILES : CC(C)(CN1CCOCC1)C=NC3CC(C)(C)CC(C)(CN=CC(C)(C)CN2CCOCC2)C3

CHEM  :

MOL FOR: C28 H52 N4 O2

MOL WT : 476.75

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

 

Koc Estimate from Log Kow:

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

Log Kow (Kowwin estimate	5.71
Non-Corrected Log Koc (0.55313 logKow + 0.9251) ....	4.0835
Fragment Correction(s)
6  Nitrogen to Carbon (aliphatic) (-N-C)..	-0.1307
2  Ether, aliphatic (-C-O-C-)	-0.1812
Corrected Log Koc	3.7716
Estimated Koc	5910 L/kg

 

Conclusions:

Using KOCWIN v2.00 the log Koc of the test item was calculated to be 3.7716 and Koc to be 5910 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 .7716 and Koc to be 5910 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.

Reference 2

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2015-04-10

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:

QSAR prediction

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

Test temperature:

25 °C

Key result

Type:

Koc

Value:

70 160 L/kg

Temp.:

25 °C

Remarks on result:

other: For assessment of the estimation domain and the applicability of the model please refer to the attached QMRF and QPRF documents.

Key result

Type:

log Koc

Value:

5.846 dimensionless

Temp.:

25 °C

Remarks on result:

other: For assessment of the estimation domain and the applicability of the model please refer to the attached QMRF and QPRF documents.

KOCWIN Program (v2.00) Results:

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

SMILES : CC(C)(CN1CCOCC1)C=NC3CC(C)(C)CC(C)(CN=CC(C)(C)CN2CCOCC2)C3

CHEM  :

MOL FOR: C28 H52 N4 O2

MOL WT : 476.75

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

 

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index	15.856
Non-Corrected Log Koc (05213 MCI + 060)	8.8656
Fragment Correction(s)
6  Nitrogen to Carbon (aliphatic) (-N-C)	-1.2764
2  Ether, aliphatic (-C-O-C-)	-1.7432
Corrected Log Koc	5.8461
Estimated Koc	7.016e+005 L/kg

 

Conclusions:

Using KOCWIN v2.00 the log Koc of the test item was calculated to be 5.8461 and Koc to be 7.016E+5 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 5.8461 and Koc to be 7.016E+5 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.

Reference 3

Endpoint:

adsorption / desorption: screening

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the substance and its relevant degradation products decompose rapidly

Description of key information

The performance of the adsorption/desorption screening test is scientifically unjustified. REACH Regulation (EC) No 1907/2006, Annex VIII Sect. 9.3.1., Col. 2, states as follows:

"9.3.1. The study does not need to be conducted if:

– based on the physicochemical properties the substance can be expected to have a low potential for adsorption (e.g. the substance has a low octanol water partition coefficient); or

– the substance and its relevant degradation products decompose rapidly."

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.

Key value for chemical safety assessment

Koc at 20 °C:

70 160

Additional information

Waiver

The performance of the adsorption/desorption screening test is scientifically unjustified. REACH Regulation (EC) No 1907/2006, Annex VIII Sect. 9.3.1., Col. 2, states as follows:

"9.3.1. The study does not need to be conducted if:

– based on the physicochemical properties the substance can be expected to have a low potential for adsorption (e.g. the substance has a low octanol water partition coefficient); or

– the substance and its relevant degradation products decompose rapidly."

 

Due to rapid decomposition (hydrolysis, please refer to IUCLID section 5.1.2) of the test substance upon contact with water, measurement of the adsorption behaviour of the test substance is technically not feasible.

 

QSAR estimation

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

Using MCI method the log Koc of the test item was calculated to be 5.8461 and Koc to be 7.016E+5 L/kg at 25 °C. Using log Kow method the log Koc of the test item was calculated to be 3.7716 and Koc to be 5910 L/kg at 25 °C. The substance is not within the applicability domain the models. Thus, the estimation may be less accurate. The log Koc of 5.8461 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.

 

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 5.71 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.