1,3-Cyclohexanedimethanamine, N1,N3-bis(2-methylpropylidene)-

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2021-04-13

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

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

Deviations:

no

Principles of method if other than guideline:

Calculation using WSKOWWIN v1.42 as part of EPISUITE

GLP compliance:

no

Type of method:

other: Calculation

Specific details on test material used for the study:

SMILES: CC(C)C=NCC1CCCC(CN=CC(C)C)C1

Key result

Water solubility:

0.98 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.

Details on results:

Calculation using WSKOW v1.41 as part of EPISUITE. The water solubility was calculated to be 0.98 mg/L at 25 °C. Thus, Incorez 397 was considered to be slightly soluble.

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

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

 

Water Sol: 0.9761 mg/L

 

SMILES : CC(C)C=NCC1CCCC(CN=CC(C)C)C1

CHEM   :

MOL FOR: C16 H30 N2

MOL WT : 250.43

---------------------------------- WSKOW v1.43 Results ------------------------

Log Kow  (estimated)  :  5.13

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  5.13

 

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

--------------------   -----

No Applicable Correction Factors

 

Log Water Solubility  (in moles/L) :  -5.409

Water Solubility at 25 deg C (mg/L):  0.9761

Conclusions:

Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 0.98 mg/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 0.98 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

Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 0.98 mg/L at 25 °C. The substance is within the applicability domain of the model.

Key value for chemical safety assessment

Water solubility:

0.98 mg/L

at the temperature of:

25 °C

Additional information

Due to immediate hydrolysis of Incorez 397 upon contact with water a measurement of the water solubility was technically not feasible. Experimental determination according to EU Method A.6 was replaced by an estimation using an accepted QSAR model.

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 0.98 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.