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Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
other: REACH guidance on QSARS R.6
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=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: The substance is not within the applicability domain of the model. The calculation based on the uncharged molecule.
Details on results:
Calculation using WSKOW Program v.1.65

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

 

Water Sol: 6.567e-010 mg/L

 

SMILES : CC(C)(C=NCCCCCCN=CC(C)(C)COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC

CHEM  :

MOL FOR: C40 H76 N2 O4

MOL WT : 649.06 g/mol

 

WSKOW v1.42 Results

 

Log Kow (estimated) : 14.22

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 14.22

 

Equation Used to Make Water Sol estimate:

  Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction

 

     Melting Pt (Tm) = 1.30 deg C (Use Tm = 25 for all liquids)

 

     Correction(s): Value

     No Applicable Correction Factors

 

  Log Water Solubility (in moles/L) : -14.995

  Water Solubility at 25 deg C (mg/L): 6.567e-010

Conclusions:
Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 6.567E-10 mg/L 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 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 6.567E-10 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.

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

Based on the outcome of hydrolysis assessment (see IUCLID section 5.1.2) determinination of water solubility is not applicable in accordance with REACH Annex VII, colum 2, as SIKA Hardener LH rappidly hydrolyses upon contact with water. Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 6.567E-10 mg/L at 25 °C (EPI Suite, 2014). Thus, SIKA Hardener LH was considered insoluble.

Key value for chemical safety assessment

Water solubility:
0 mg/L
at the temperature of:
25 °C

Additional information

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 6.567E-10 mg/L at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.