1,6-hexanediyl-bis(2-(2-(1-ethylpentyl)-3-oxazolidinyl)ethyl)carbamate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

from 1990-12-14 to 1990-12-18

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

comparable to guideline study with acceptable restrictions

Principles of method if other than guideline:

no data of guideline available

GLP compliance:

yes

Type of method:

other: SFC, supercritical fluid chromatography (according to an internal guideline K2011-0124101-90D)

Key result

Remarks on result:

not determinable

Details on results:

The determination of the water solubility of the test item was not feasible, since upon mixing the test item with water and immediate reaction occured and the test item and respectively its hydrolysis products precipitated as solid on the surface of the glass flask.

Upon mixing the test item with water an immediate reaction occured and the test item and respectively its hydrolysis products precipitated as solid on the surface of the glass flask. The aqueaous phase was investigated using the SFC method that is usually used for the analysis of the test item. Neither the test item nor its hydrolysis proucts could be detected in the aqueous phase. Based on the chemical structure of the test item it is considered that the test item's hydrolysis products immediately reacted forming higher-molecular structures.

Conclusions:

The determination of the water solubility of the test item was not feasible.

Executive summary:

The determination of the water solubility of the test item using the SFC method for analysis of the test item in aquesous phase was not feasible, since the test item or its hydrolysis products precipitated on the surface of the glass flask.

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2013-01-23

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 limited 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 QSAR R.6

Principles of method if other than guideline:

Calculation using WATERNT v1.01 as part of EPISUITE

GLP compliance:

no

Type of method:

other: estimation by calculation

Key result

Water solubility:

1.679 mg/L

Temp.:

25 °C

Remarks on result:

other: No details on pH available. The substance is within the applicability domain of the model. The calculation based on the uncharged molecule.

Water Sol (v1.01 est): 1.6795 mg/L

 

SMILES : CCC(CCCC)C2OCCN2CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CCCC)CC

CHEM  : 1,6-hexanediyl-bis(2-(2-(1-ethylpentyl)-3-oxazolidinyl)ethyl)carbamate

MOL FOR: C32 H62 N4 O6

MOL WT : 598.87

 

TYPE	NUM	WATER SOLUBILITY FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	4	-CH3   [aliphatic carbon]	-0.3213	-1.2851
Frag	18	-CH2-  [aliphatic carbon]	-0.5370	-9.6663
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

 

Log Water Sol (moles/L) at 25 dec C =  -5.5522

Water Solubility (mg/L) at 25 dec C =  1.6795

Conclusions:

Using WATERNT v1.01 the water solubility of the test item was calculated to be 1.6795 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 1.6795 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.

Description of key information

The determination of the water solubility of the test item was not feasible, since upon mixing the test item with water an immediate reaction occurred and the test item and respectively its hydrolysis products precipitated as solid on the surface of the glass flask. The water solubility of Incozol EH was calculated to be 1.6795 mg/L at 25 °C using WATERNT Program (v1.01).

Key value for chemical safety assessment

Water solubility:

1.679 mg/L

at the temperature of:

25 °C

Additional information

The determination of the water solubility of the test item using the SFC method for analysis of the test item in aqueous phase was not feasible, since the test item or its hydrolysis products precipitated on the surface of the glass flask. The water solubility of Incozol EH was calculated to be 1.6795 mg/L at 25 °C using WATERNT Program (v1.01). This calculated value was used for chemical safety assessment.