Bis[2-[2-(1-methylethyl)-3-oxazolidinyl]ethyl] hexan-1,2-diylbiscarbamate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

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 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 QSARS R.6

Deviations:

no

Principles of method if other than guideline:

Calculation using WATERNT v1.01 as part of EPISUITE

GLP compliance:

no

Type of method:

other: Calculation

Key result

Water solubility:

26 991 mg/L

Temp.:

25 °C

Remarks on result:

other: The substance is within the applicability domain of the model. The calculation based on the uncharged molecule.

WATERNT Program (v1.01) Results

TYPE	NUM	WATER SOLUBILITY FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	4	-CH3 [aliphatic carbon]	-0.3213	-1.2851
Frag	10	-CH2-[aliphatic carbon]	-0.5370	-5.3702
Frag	4	-CH [aliphatic carbon]	-0.5285	-2.1141
Frag	2	-O- [oxygen, aliphatic attach]	1.2746	2.5492
Frag	2	-NH-[aliphatic attach]	2.1357	4.2714
Frag	2	-N< [aliphatic attach]	1.9643	3.9286
Frag	2	-OC(=O)N [carbamate]	-1.0809	-2.1618
Frag	4	-CH2- [aliphatic carbon, cyclic]	-0.3308	-1.3233
Const		Equation Constant		0.2492

Conclusions:

Using WATERNT v1.01 the water solubility of the test item was calculated to be 26991.0 mg/L at 25 °C. The substance is within the applicability domain of the model.

Executive summary:

The water solubility was calculated using WATERNT v1.01 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using WATERNT v1.01 the water solubility of the test item was calculated to be 26991.0 mg/L 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 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 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 QSARS R.6 , May 2008

Deviations:

no

Principles of method if other than guideline:

Calculation using WSKOW v1.41 as part of EPISUITE

GLP compliance:

no

Type of method:

other: Calculation

Key result

Water solubility:

28.24 mg/L

Temp.:

25 °C

Remarks on result:

other: The calculation based on the free base.

Conclusions:

Using WSKOW v1.41 the water solubility of the test item was calculated to be 28.24 mg/L at 25 °C. The substance is within the applicability domain of the model.

Executive summary:

The water solubility was calculated using WSKOW v1.41 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using WSKOW v1.41 the water solubility of the test item was calculated to be 28.24 mg/L 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 isapplicable to thequery 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 isrelevant for theregulatory 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

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)

Description of key information

Exact water solubility for the test item is not determinable as the substance hydrolyses rapidly in water. The result was determined by QSAR estimation with the programme EPIWIN using WSKOWWIN v1.41 that is recommended in the REACH Guidance on information requirements and chemical safety assessment (2008), Chapter R.7.1.7.3, Table R.7.1-21. As an approximation of the water solubility the value of 28.24 mg/L can be regarded.

Key value for chemical safety assessment

Water solubility:

28.24 mg/L

at the temperature of:

25 °C

Additional information

Waiving approach

As an approximation of the water solubility the value of 28.24 mg/L can be regarded. It was calculated with EPIWIN. Exact water solubility for the test item is not determinable as the substance hydrolyses rapidly in water. For more details please refer to IUCLID section 5.1.

QSAR

The water solubility was calculated using WSKOWWIN v1.41 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using WSKOWWIN v1.41 the water solubility of the test item was calculated to be 28.24 mg/L 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.