Poly[oxy(methyl-1,2-ethanediyl)], .alpha.-hydro-.omega.-[2-[[2,2-dimethyl-3-[(1-oxododecyl)oxy]propylidene]amino]methylethoxy]-, ether with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (3:1)

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the substance is hydrolytically unstable at pH 4, 7 and 9 (half-life less than 12 hours)

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

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 QSARS R.6

Deviations:

no

Principles of method if other than guideline:

Calculation using WSKOWWIN v1.42 as part of EPISUITE

GLP compliance:

no

Type of method:

other: Calculation

Specific details on test material used for the study:

SMILES: CCCCCCCCCCCC(=O)OCC(C)(C)C=NC(C)COC(C)COC(C)COC(C)COCC(CC)(COCC(C)OCC(C)OCC(C)N=CC(C)(C)COC(=O)CCCCCCCCCCC)COCC(C)OCC(C)OCC(C)N=CC(C)(C)CO

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: The substance is not within the applicability domain of the model (Oligomere n=10). The calculation based on the uncharged molecule.

Conclusions:

Using WSKOWWIN v1.42 the water solubility of the test item (Oligomere n=10) was calculated to be 2.044E-21 at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.

Executive summary:

The water solubility was calculated using WSKOWWIN v1.42 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 2.044E-21 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 jsutification 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:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

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 QSARS R.6

Deviations:

no

Principles of method if other than guideline:

Calculation using WSKOWWIN v1.42 as part of EPISUITE

GLP compliance:

no

Type of method:

other: Calculation

Specific details on test material used for the study:

SMILES: CCCCCCCCCCCC(=O)OCC(C)(C)C=NC(C)COC(C)COC(C)COCC(CC)(CN=CC(C)(C)COC(=O)CCCCCCCCCCC)COCC(C)OCC(C)OCC(C)N=CC(C)(C)COC(=O)CCCCCCCCCCC

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: The substance is not within the applicability domain of the model. The calculation based on the uncharged molecule (Oligomere n=6)

Conclusions:

Using WSKOWWIN v1.42 the water solubility of the test item (Oligomere n=6)was calculated to be 1.39e-020 at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.

Executive summary:

The water solubility was calculated using WSKOWWIN v1.42 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 1.39e-020 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 jsutification 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 4

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

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 QSARS R.6

Deviations:

no

Principles of method if other than guideline:

Calculation using WSKOWWIN v1.42 as part of EPISUITE

GLP compliance:

no

Type of method:

other: Calculation

Specific details on test material used for the study:

SMILES: CCCCCCCCCCCC(=O)OCC(C)(C)C=NC(C)COCC(CC)(COCC(C)N=CC(C)(C)COC(=O)CCCCCCCCCCC)CN=CC(C)(C)COC(=O)CCCCCCCCCCC

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: The substance is not within the applicability domain of the model (Oligomer n=2). The calculation based on the uncharged molecule.

Conclusions:

Using WSKOWWIN v1.42 the water solubility of the test item (Oligomer n=2) was calculated to be 1.72E-18 at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.

Executive summary:

The water solubility was calculated using WSKOWWIN v1.42 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 1.72E-18 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 jsutification 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

According to column 2 of Annex VII Regulation (EC) No 1907/2006 (REACH), the water solubility study was not conducted as the substance is hydrolytically instable at pH 4, 7 and 9.

Key value for chemical safety assessment

Water solubility:

0 mg/L

at the temperature of:

25 °C

Additional information

According to column 2 of Annex VII Regulation (EC) No 1907/2006 (REACH), the water solubility was not conductetd as the substance is hydrolytically instable at pH 4, 7 and 9. In additon a determined by QSAR estimation with the programme EPIWIN using WSKOW v.1.42 that is recommended in the REACH Guidance on information requirements and chemical safety assessment, Chapter R.7.1.7.3, Table R.7.1-21 was done. The water solubility of SIKA Hardener LTJ was calculated to be 1.723e-18 mg/L for Oligomere n=2, 1.39e-20 mg/L for Oligomere n=6 and 2.044e-21 mg/L for Oligomere n=10 at 25 °C, respectively. Thus, SIKA Hardener LTJ was considered insoluble. In addition Sika Hardener LTJ is a reaction mixture (different oligomeres) of the two substances 2,2-Dimethyl-3-lauroyloxypropanal (CAS No. 102985-93-3) and Polyetheramin T 403 (CAS No. 39423-51-3). Upon contact with water SIKA Hardener LTJ rapidly degrades.The hydrolysis products (aldehyde and amine) reveal the following water solubilites:

- Dimethyl-3-lauroyloxy-propanal: 0.22 mg L-1 (theoretical)

- Polyetheramin T 403: miscible