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Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
2010
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
comparable to guideline study
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
GLP compliance:
no
Type of method:
flask method
Key result
Water solubility:
637 g/L
Temp.:
20 °C
pH:
12.9

The average solubility is 637 g/L with a standard deviation of 19 g/L. The concentrations measured were in the range between 614 to 653.9 g/L and do not differ by more than 5 % (lower than the threshold of 15 % according to the OECD recommendations); therefore, the test is considered as valid.

Conclusions:
The water solubility of the substance was determined to be 637 g/L at 20 °C.
Executive summary:

Water solubility of the substance was measured according to OECD 105 guideline, using the flask method. The water solubility of the test item at 20 °C was determined to be 637 g/L ± 19 g/L. The pH of the saturated solution was 12.9.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2020-02-26
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
Justification for type of information:
Please refer to the QMRF and QPRF files provided under the section attached justification.
Qualifier:
according to
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
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)(CN1CCOCC1)C=O
Key result
Water solubility:
22 310 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR prediction based on measured logPow. The substance is within the applicability domain of the model. The calculation was based on the uncharged molecule.

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

 

Water Sol: 2.231e+004 mg/L

 

SMILES : CC(C)(CN1CCOCC1)C=O

CHEM  : 2,2-Dimethyl-3-(N-morpholino)-propanal

MOL FOR: C9 H17 N1 O2

MOL WT : 171.24

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

Log Kow (estimated) : 0.02

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 1.69 (user entered)

 

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) : -0.885

Water Solubility at 25 deg C (mg/L): 2.231e+004

Conclusions:
Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 2.231E+4 mg/L at 25 °C. The substance is within the applicability domain of the model. Thus the estimation is considered to be 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 2.231E+4 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.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2019-08-29
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
Justification for type of information:
Please refer to the QMRF and QPRF files provided under the section attached justification.
Qualifier:
according to
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
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)(CN1CCOCC1)C=NCCCCCCN=CC(C)(C)CN2CCOCC2
Key result
Water solubility:
249.5 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR prediction based on measured logPow. The substance is within the applicability domain of the model. The calculation was based on the uncharged molecule.

SMILES : CC(C)(CN1CCOCC1)C=NCCCCCCN=CC(C)(C)CN2CCOCC2

CHEM : 1,6-Bis[2,2-dimethyl-3-(N-morpholino)-propylideneamino]-hexane

MOL FOR: C24 H46 N4 O2

MOL WT : 422.66

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

Log Kow (estimated) : 2.95

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 1.11 (user entered)

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) : -3.229

Water Solubility at 25 deg C (mg/L): 249.5

Conclusions:
Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 249.5 mg/L at 25 °C. The substance is within the applicability domain of the model. Thus the estimation is considered to be 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 249.5 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.

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 a weigh of evidence approach, the water solubility of the hydrolysis product Aldehyde M (CAS 23558-51-4), 22.31 g/L at 25 °C, was chosen as the worst case and was used for further chemical safety assessment.

Key value for chemical safety assessment

Water solubility:
22.31 g/L
at the temperature of:
25 °C

Additional information

Due to the immediate hydrolysis of Sika Hardener MH upon contact with water experimental determination of the water solubility was technically not feasible. Experimental determination of the water solubility was replaced with the available data on the water solubility of the two hydrolysis products. For Aldehyde M, CAS 23588-51-4, no experimental determination of the water solubility was technically possible, therefore, the water solubility was estimated using QSAR to be 22.31 g/L at 25 °C. The water solubility of the second hydrolysis product, Hexamethylenediamine, CAS 124-09-4, was experimentally determined to be 637 g/L at 20 °C. Based on a weight of evidence approach, as worst case the water solubility of Aldehyde M was chosen as key value for further risk assessment.