3-Oxazolidineethanol, 2-(1-methylethyl)-

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2007

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Remarks:

The result was determined by QSAR estimation with the programme WSKOWWIN v.1.41 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, thus the calculated value is reliable with restrictions.

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:

Calculation using WSKOWWIN v1.42 as part of EPISUITE

GLP compliance:

yes (incl. QA statement)

Type of method:

other: calculation

Key result

Water solubility:

612 g/L

Temp.:

25 °C

Remarks on result:

other: The result was determined by QSAR estimation with the programme WSKOWWIN v.1.42. The substance is within the applicability domain of the model. The calculation based on the uncharged molecule.

Water Sol from Kow (WSKOW v1.42) Results:

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

 

Water Sol: 6.213e+005 mg/L

 

SMILES : O(CCN1CCO)C1C(C)C

CHEM  : 3-Oxazolidineethanol, 2-(1-methylethyl)-

MOL FOR: C8 H17 N1 O2

MOL WT : 159.23

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 0.06

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 0.06

 

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

(used when Melting Point NOT available)

 

Correction(s):        Value

--------------------  -----

Amine, aliphatic     1.008

 

Log Water Solubility (in moles/L) : 0.591

Water Solubility at 25 deg C (mg/L): 6.213e+005

Conclusions:

Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 612 g/L at 25 °C. The substance is within the applicability domain of the model.

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 612 g/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:

experimental study

Adequacy of study:

supporting study

Study period:

2007

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Version / remarks:

year of the guideline: 1996

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Key result

Remarks on result:

not determinable

Remarks:

No determination of water solubility was possible due to the instability of the test material in the presence of water.

Details on results:

No determination of water solubility was possible due to the instability of the test material in the presence of water.

Conclusions:

No determination of water solubility was possible due to the instability of Incozol 3 in the presence of water.

Executive summary:

No determination of water solubility was possible by method A.6 of Commission Directive 92/69/EEC due to the instability of Incozol 3 in the presence of water. The test material was known to react with water. This was investigated further by fortification of glass double-distilled water with Incozol 3 at a nominal concentration of 1.00 g/L, utilising a 1 % v/v acetonitrile co-solvent. Even on immediate dilution and analysis, less than 5 % of the theoretical concentration of parent Incozol 3 was detected on analyses, indicating extremely rapid reaction/hydrolysis in the presence of water. A short-term visual assessment of solubility in water was also attempted. However, this too was concluded to be invalidated by the possible influence of rapid hydrolysis, with the apparent solubility of at least one sample changing significantly over 1 hour period of observation.

Description of key information

No determination of water solubility was possible due to the instability of Incozol 3 in the presence of water. Therefore, the water solubility was estimated with WSKOWWIN to be 612 g/L at 25 °C.

Key value for chemical safety assessment

Water solubility:

612 g/L

at the temperature of:

25 °C

Additional information

A study according to Commission Directive 92/69/EEC method A.6 was conducted. No determination of water solubility was possible by method A.6 due to the instability of Incozol 3 in the presence of water. Incozol 3 was known to react with water. Therefore, estimation was performed by a fragment constant methodology using the specialised estimation software WSKOWWIN v1.41 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. The Water solubility for Incozol 3 was calculated to be 612 g/L at 25 °C.