Reaction mass of 3-(octanoyloxy)propyl decanoate and propane-1,3-diyl didecanoate and propane-1,3-diyl dioctanoate

Density

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

relative density

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

March 2019

Reliability:

1 (reliable without restriction)

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: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals

Version / remarks:

May 2008

Principles of method if other than guideline:

Estimation of density using TEST v4.2.1

GLP compliance:

no

Type of method:

other: Calculation

Key result

Type:

relative density

Density:

0.9 g/cm³

Temp.:

25 °C

Remarks on result:

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

Predicted Density for 3-decanoyloxypropyl decanoate from Consensus method

Endpoint	Experimental value	Predicted value
Density g/cm³	N/A	0.90

Method Predicted value g/cm³ Hierarchical clustering 0.92 Group contribution 0.86 FDA 0.91 Nearest neighbor 0.92

Test chemical

Descriptor values for test chemical

Predictions for the test chemical and for the most similar chemicals in theexternal test set

Ifsimilartest set chemicals were predicted well relative to the entire test set, one has greater confidence in the predicted value.

Chemicals MAE* Entire set 0.04 Similarity coefficient ≥ 0.5 0.02 *Mean absolute error in g/cm³

CAS	Structure	Similarity Coefficient	Experimental value g/cm³	Predicted value g/cm³
3-decanoyloxypropyl decanoate (test chemical)			N/A	0.90
538-23-8		0.97	0.96	0.94
646-13-9		0.97	0.86	0.82
123-95-5		0.96	0.86	0.83
142-91-6		0.95	0.86	0.83
94-28-0		0.94	0.97	0.96
110-27-0		0.94	0.86	0.84
106-07-0		0.93	0.96	0.95
124-10-7		0.91	0.85	0.86
2465-32-9		0.90	0.93	0.89
124-26-5		0.88	0.87	0.84

Predictions for the test chemical and for the most similar chemicals in thetraining set

If the predicted value matches the experimental values for similar chemicals in the training set (and the similar chemicals were predicted well), one has greater confidence in the predicted value.

Chemicals MAE* Entire set 0.04 Similarity coefficient ≥ 0.5 0.02 *Mean absolute error in g/cm³

CAS	Structure	Similarity Coefficient	Experimental value g/cm³	Predicted value g/cm³
3-decanoyloxypropyl decanoate (test chemical)			N/A	0.90
109-31-9		0.99	0.93	0.92
122-62-3		0.98	0.91	0.88
103 -24 -2		0.98	0.92	0.88
109-43-3		0.97	0.94	0.94
123-79-5		0.97	0.93	0.92
111-61-5		0.96	0.86	0.84
140-05-6		0.96	0.96	0.94
3234-85-3		0.96	0.86	0.81
110-32-7		0.95	0.98	0.97
106-11-6		0.95	0.93	0.92

Conclusions:

Using TEST v4.2.1 the density of the test item was calculated to be 0.90 g/cm³ at 25 °C. The substance is within the applicability domain of the model.

Executive summary:

The density was calculated using TEST v4.2.1. The density of the test item was calculated to be 0.90 g/cm³ at 25 °C.

 

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:

relative density

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

March 2019

Reliability:

1 (reliable without restriction)

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: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals

Version / remarks:

May 2008

Principles of method if other than guideline:

Estimation of density using TEST v4.2.1

GLP compliance:

no

Type of method:

other: Calculation

Key result

Type:

relative density

Density:

0.94 g/cm³

Temp.:

25 °C

Remarks on result:

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

Predicted Density for 3-octanoyloxypropyl octanoatef rom Consensus method

Endpoint	Experimental value	Predicted value
Density g/cm³	N/A	0.94

Method Predicted value g/cm³ Hierarchical clustering 0.94 Group contribution 0.91 FDA 0.95 Nearest neighbor 0.95

Test chemical

Descriptor values for test chemical

Predictions for the test chemical and for the most similar chemicals in theexternal test set

Ifsimilartest set chemicals were predicted well relative to the entire test set, one has greater confidence in the predicted value.

Chemicals MAE* Entire set 0.04 Similarity coefficient ≥ 0.5 0.02 *Mean absolute error in g/cm³

CAS	Structure	Similarity Coefficient	Experimental value g/cm³	Predicted value g/cm³
3-octanoyloxypropyl octanoate (test chemical)			N/A	0.94
538-23-8		0.95	0.96	0.94
142-91-6		0.95	0.86	0.83
646-13-9		0.94	0.86	0.82
110-27-0		0.94	0.86	0.84
123-95-5		0.94	0.86	0.83
94-28-0		0.94	0.97	0.96
124-10-7		0.92	0.85	0.86
4887-30-3		0.91	0.87	0.86
1117-55-1		0.91	0.87	0.86
106-07-0		0.90	0.96	0.95

Predictions for the test chemical and for the most similar chemicals in thetraining set

If the predicted value matches the experimental values for similar chemicals in the training set (and the similar chemicals were predicted well), one has greater confidence in the predicted value.

Chemicals MAE* Entire set 0.04 Similarity coefficient ≥ 0.5 0.01 *Mean absolute error in g/cm³

CAS	Structure	Similarity Coefficient	Experimental value g/cm³	Predicted value g/cm³
3-octanoyloxypropyl octanoate (test chemical)			N/A	0.94
109-31-9		0.99	0.93	0.92
109-43-3		0.99	0.94	0.94
1472-87-3		0.97	0.96	0.96
123-79-5		0.96	0.93	0.92
103-24-2		0.96	0.92	0.88
110-40-7		0.96	0.96	0.97
122-62-3		0.96	0.91	0.88
110-33-8		0.95	0.94	0.94
110-32-7		0.95	0.98	0.97
110-36-1		0.95	0.86	0.85

Conclusions:

Using TEST v4.2.1 the density of the test item was calculated to be 0.94 g/cm³ at 25 °C. The substance is within the applicability domain of the model.

Executive summary:

The density was calculated using TEST v4.2.1. The density of the test item was calculated to be 0.94 g/cm³ at 25 °C.

 

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

No data on the test item is available. With two components of the UVCB the following results were calculated:

Density (3-octanoyloxypropyl octanoate): 0.94 g/cm³

Density (3-decanoyloxypropyl decanoate): 0.90 g/cm³

Key value for chemical safety assessment

Relative density at 20C:

0.92

Additional information

No data on the test item is available. With two components of the UVCB the following results were calculated:

The density was calculated using TEST v4.2.1. The density of the test items was calculated to be 0.90 and 0.94 g/cm³ at 25 °C.

 

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.