Dodecanoic acid, 1,1'-[1,6-hexanediylbis[nitrilo(2,2-dimethyl-1-propanyl-3-ylidene)]] ester

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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

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: CC(C)(C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC

Test temperature:

25 °C

Computational methods:

- Other: log Kow used for estimation: 14.22 (estimated by KOCWIN)

Key result

Type:

Koc

Value:

456 500 000 L/kg

Temp.:

25 °C

Remarks on result:

other: QSAR predicted value. The substance is not within the applicability domain of the model.

Key result

Type:

log Koc

Value:

8.659 dimensionless

Temp.:

25 °C

Remarks on result:

other: QSAR predicted value. The substance is not within the applicability domain of the model.

KOCWIN Program (v2.00) Results:

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

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

CHEM  :

MOL FOR: C40 H76 N2 O4

MOL WT : 649.06

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

 

Koc Estimate from Log Kow:

 

        Log Kow (Kowwin estimate) ......................... : 14.22

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 8.7906

        Fragment Correction(s):

                 2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312

        Corrected Log Koc .................................. : 8.6594

 

                        Estimated Koc: 4.565e+008 L/kg  

Validity criteria fulfilled:

yes

Conclusions:

Using KOCWIN v2.00 the log KOC of the test item was calculated to be 8.6594 at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.

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 8.6594 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.

Reference 2

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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: CC(C)(C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC

Test temperature:

25 °C

Key result

Type:

Koc

Value:

3 428 000 000 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:

9.535 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 : CC(C)(C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC

CHEM  :

MOL FOR: C40 H76 N2 O4

MOL WT : 649.06

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

 

 Koc Estimate from MCI:

        First Order Molecular Connectivity Index ........... : 22.116

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 12.1289

        Fragment Correction(s):

                 2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939

        Corrected Log Koc .................................. : 9.5350

 

                        Estimated Koc: 3.428e+009 L/kg  

Validity criteria fulfilled:

yes

Conclusions:

Using KOCWIN v2.00 the log KOC of the test item was calculated to be 9.5350 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 9.5350 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

Due to the immediate hydrolysis of the test item upon contact with water, experimental determination of the adsorption coefficient was technically not feasible. Instead, experimental determination of the adsorption coefficient was replaced by a theoretical based evaluation. The log Koc value of the test item was calculated to be = 9.535 using the MCI method (KOCWIN v2.00).

Key value for chemical safety assessment

Koc at 20 °C:

3 428 000 000

Additional information

Due to the immediate hydrolysis of the test item upon contact with water, experimental determination of the adsorption coefficient was technically not feasible. Instead, experimental determination of the adsorption coefficient was replaced by a theoretical based evaluation.

For completeness, Koc QSAR data have been derived from EPI Suite: First Order Molecular Connectivity Index log Koc was calculated to be 9.535 and Koc to be 3.428E+9 L/kg, respectively. Using the Kow method the log Koc was calculated to be 8.6594 and the KOC to be 4.565E8 L/kg, respectively.

The calculated log Koc using the MCI method was regarded as more reliable because the substance was within the applicability domain. Additionally, the predicted log Koc value using the Kow method based on an estimated log Kow of the test substance and the substance was not within the applicability domain. Thus, the estimation based on the log Kow method may be less accurate.

Based on the log Koc value of 9.535, adsorption of the test item to solid soil phase is expected.