Cyclohexanamine, 4,4’-methylenebis[N-(2,2-dimethyl-3-(4-morpholinyl)propylidene)]-

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2022-02-23

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

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARS 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: calculation

Specific details on test material used for the study:

SMILES: CC(CN1CCOCC1)(C)/C=N/C(CC2)CCC2CC3CCC(/N=C/C(C)(CN4CCOCC4)C)CC3

Key result

Water solubility:

0.841 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: The substance is not completely within the applicability domain of the model. The calculation based on the uncharged molecule.

WATERNT Program (v1.01) Results:

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

 

                  Water Sol (v1.01 est): 0.84149 mg/L

 

SMILES : CC(CN1CCOCC1)(C)C=NC(CC2)CCC2CC3CCC(N=CC(C)(CN4CCOCC4)C)CC3

CHEM   :

MOL FOR: C31 H56 N4 O2

MOL WT : 516.82

-------+-----+--------------------------------------------+----------+---------

 TYPE  | NUM |    WATER SOLUBILITY FRAGMENT DESCRIPTION   |  COEFF   |  VALUE 

-------+-----+--------------------------------------------+----------+---------

 Frag  |  4  |  -CH3    [aliphatic carbon]                |-0.3213   | -1.2851

 Frag  |  3  |  -CH2-   [aliphatic carbon]                |-0.5370   | -1.6111

 Frag  |  6  |  -CH     [aliphatic carbon]                |-0.5285   | -3.1711

 Frag  |  2  |  -O-     [oxygen, aliphatic attach]        | 1.2746   |  2.5492

 Frag  |  2  |  -N<     [aliphatic attach]                | 1.9643   |  3.9286

 Frag  |  2  |  -tert Carbon  [3 or more carbon attach]   |-0.5774   | -1.1547

 Frag  | 16  |  -CH2-  [aliphatic carbon, cyclic]         |-0.3308   | -5.2934

 Frag  |  2  |  -N=C     [aliphatic attach]               | 0.0000   |  0.0000

 Const |     |  Equation Constant                         |          |  0.2492

-------+-----+--------------------------------------------+----------+---------

                              Log Water Sol (moles/L) at 25 dec C  =   -5.7883

                              Water Solubility (mg/L) at 25 dec C  =  0.84149

Conclusions:

Using WATERNT v1.01 the water solubility of the test item was calculated to be 0.84149 at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.

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 0.84149 at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.

 

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:

water solubility

Data waiving:

study technically not feasible

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

Due to the immediate hydrolysis of the test item upon contact with water experimental determination of the water solubility was technically not feasible. Experimental determination of the water solubility according to test guideline A.6 of EC Regulation 440/2008 was replaced by a theory based evaluation. The water solubility was calculated to be 0.84149 mg/L at 25 °C.

Additional information

Hydrolysis

The substance consists of two imine groups which are known to be hydrolytically unstable. The substance will undergo hydrolysis forming the respective aldehyde and amine compounds, as indicated in the partition coefficient study.

 

Waiver

In accordance with column 2 adaptation statement of Annex VII Regulation (EC) No 1907/2006 (REACH), the determination of the water solubility (as required in section 7.7 of Annex VII) the study does not need to be conducted as the substance decompose during the performance of the test. Thus the experimental determination was replaced by an appropriate calculation method.

 

QSAR estimation for the substance

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 0.84149 at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.

 

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.