Reaction mass of lauric acid, compound with morpholine (1:1) and 2-ethylhexyl dihydrogen phosphate, compound with morpholine (1:2) and bis(2-ethylhexyl) hydrogen phosphate, compound with morpholine (1:1)

Hydrolysis

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

hydrolysis

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

other:

Reference 2

Endpoint:

hydrolysis

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2018-03-13

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 QPRF file 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:

Estimation of the Hydrolysis Rate Constant using Trend analysis method in OECD QSAR Toolbox v4.2.

GLP compliance:

no

Specific details on test material used for the study:

SMILES: CCCCC(CC)COP(=O)(O)O
2-ethylhexyl dihydrogen phosphate

Transformation products:

not measured

Key result

pH:

7

Temp.:

25 °C

Hydrolysis rate constant:

0.003 d-1

Type:

(pseudo-)first order (= half-life)

Remarks on result:

other: QSAR estimated value; The substance is within the applicability domain of the model.

Details on results:

The hydrolysis of the test item was estimated as very slow. The hydrolysis rate constant was estimated to be 0.00256 1/day.

To determined the hydrolysis rate constant of the test item, Trend analysis method was used. A calculated log Kow value of 2.65 was used for the estimation. This value is in the applicability domain of the method (from -1.06 to 4.7). For more details of the prediction, please refer to the attached QPRF. A detailed information on the data matrix used for the method can be found in the attached table.

Validity criteria fulfilled:

not applicable

Conclusions:

Using Trend analysis method in OECD QSAR Toolbox v4.2, the hydrolysis rate constant of the test item was estimated to be 0.00256 1/day. The hydrolysis of the test item is classified as very slow.

Executive summary:

The hydrolysis rate constant was calculated using Trend analysis method as part of OECD QSAR Toolbox. The hydrolysis rate constant of the test item was calculated to be 0.00256 1/days at pH 6.5 - 7.4 (OECD QSAR Toolbox, 2018).

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 QPRF file was developed and attached to this study record.

  

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:

hydrolysis

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2018-03-13

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 QPRF file 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:

Estimation of the Hydrolysis Rate Constant using Trend analysis method in OECD QSAR Toolbox v4.2.

GLP compliance:

no

Specific details on test material used for the study:

SMILES: C1COCCN1

Transformation products:

not measured

Key result

pH:

7

Temp.:

25 °C

Hydrolysis rate constant:

0.099 d-1

Type:

(pseudo-)first order (= half-life)

Remarks on result:

other: QSAR estimated value; The substance is within the applicability domain of the model.

Details on results:

The hydrolysis of the test item was estimated as moderate. The hydrolysis rate constant was estimated to be 0.0992 1/day.

To determined the hydrolysis rate constant of the test item, Trend analysis method was used. A calculated log Kow value of -0.65 was used for the estimation. This value is in the applicability domain of the method (from -1.06 to 4.7). For more details of the prediction, please refer to the attached QPRF. A detailed information on the data matrix used for the method can be found in the attached table.

Validity criteria fulfilled:

not applicable

Conclusions:

Using Trend analysis method in OECD QSAR Toolbox v4.2, the hydrolysis rate constant of the test item was estimated to be 0.0992 1/day. The hydrolysis of the test item is classified as moderate.

Executive summary:

The hydrolysis rate constant was calculated using Trend analysis method as part of OECD QSAR Toolbox. The hydrolysis rate constant of the test item was calculated to be 0.0992 1/days at pH 6.5 - 7.4 (OECD QSAR Toolbox, 2018).

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 QPRF file was developed and attached to this study record.

  

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:

hydrolysis

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2018-03-13

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 QPRF file 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:

Estimation of the Hydrolysis Rate Constant using Trend analysis method in OECD QSAR Toolbox v4.2.

GLP compliance:

no

Specific details on test material used for the study:

SMILES: CCCCCCCCCCCC(=O)O
Lauric acid

Transformation products:

not measured

Key result

pH:

7

Temp.:

25 °C

Hydrolysis rate constant:

0.328 d-1

Type:

(pseudo-)first order (= half-life)

Remarks on result:

other: QSAR estimated value; The substance is not completely within the applicability domain of the model.

Details on results:

The hydrolysis of the test item was estimated as fast. The hydrolysis rate constant was estimated to be 0.328 1/day.

To determined the hydrolysis rate constant of the test item, Trend analysis method was used. A calculated log Kow value of 5.0 was used for the estimation. This value is in the applicability domain of the method (from -1.06 to 4.7). For more details of the prediction, please refer to the attached QPRF. A detailed information on the data matrix used for the method can be found in the attached table.

Validity criteria fulfilled:

not applicable

Conclusions:

Using Trend analysis method in OECD QSAR Toolbox v4.2, the hydrolysis rate constant of the test item was estimated to be 0.328 1/day. The hydrolysis of the test item is classified as fast.

Executive summary:

The hydrolysis rate constant was calculated using Trend analysis method as part of OECD QSAR Toolbox. The hydrolysis rate constant of the test item was calculated to be 0.328 1/days at pH 6.5 - 7.4 (OECD QSAR Toolbox, 2018).

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 QPRF file was developed and attached to this study record.

  

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 5

Endpoint:

hydrolysis

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2018-03-13

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 QPRF file 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:

Estimation of the Hydrolysis Rate Constant using Trend analysis method in OECD QSAR Toolbox v4.2.

GLP compliance:

no

Specific details on test material used for the study:

SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
bis(2-ethylhexyl) hydrogen phosphate

Transformation products:

not measured

Key result

pH:

7

Temp.:

25 °C

Hydrolysis rate constant:

0.016 d-1

Type:

(pseudo-)first order (= half-life)

Remarks on result:

other: QSAR estimated value; The substance is not completely within the applicability domain of the model.

Details on results:

The hydrolysis of the test item was estimated as moderate. The hydrolysis rate constant was estimated to be 0.016 1/day.

To determined the hydrolysis rate constant of the test item, Trend analysis method was used. A calculated log Kow value of 6.07 was used for the estimation. This value is out of the applicability domain of the method (from -1.06 to 4.7). For more details of the prediction, please refer to the attached QPRF. A detailed information on the data matrix used for the method can be found in the attached table.

Validity criteria fulfilled:

not applicable

Conclusions:

Using Trend analysis method in OECD QSAR Toolbox v4.2, the hydrolysis rate constant of the test item was estimated to be 0.016 1/day. The hydrolysis of the test item is classified as moderate.

Executive summary:

The hydrolysis rate constant was calculated using Trend analysis method as part of OECD QSAR Toolbox. The hydrolysis rate constant of the test item was calculated to be 0.016 1/days at pH 6.5 - 7.4 (OECD QSAR Toolbox, 2018).

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 QPRF file was developed and attached to this study record.

  

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 test on hydrolysis is not needed.

Additional information

All constituent of the test item are classified as readily biodegradable according to the Disseminated ECHA Homepage (Morpholine EC 203-815-1/CAS 110-91-8, Lauric acid EC 205-582-1/CAS 143-07-7, bis(2-ethylhexyl) hydrogen phosphate EC 206-056-4/CSA 298-07-7 and 2-ethylhexyl dihydrogen phosphate EC 213-967-0/CAS 1070-03-7). In the ready biodegradability test the multi-constituent substance was determined to be inherently biodegradable. Nevertheless, the test substance is regarded to be biodegradable when evaluating the need for a hydrolysis study. Relevant data from analytical analysis together with QSAR estimations showed that the test item is stable after 96 h in ultrapure water. Based on this information, the test item is considered to be hydrolytically stable, thus, no study on hydrolysis is needed.

 

During an analytical measurements of the stability of the test item in ultrapure water, it was determined that the test item is stable, based on the content of its constituents, after 96 h storage. The recovery of the test items constituents was between 101 – 104 %. Therefore, no test on hydrolysis is needed.

 

Additionally, a QSAR prediction of the hydrolysis of the constituents was performed using OECD QSAR Toolbox v4.2 (OECD, 2018). These predictions showed that the main constituents are stable and their hydrolysis will be very slow to moderate. This information supports the fact that the test item is stable in water, thus, no study on hydrolysis is needed.