2-ethylhexyl hydrogen maleate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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

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: CCCCC(CC)COC(=O)C=CC(=O)(O)

Key result

Water solubility:

115.54 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: The substance is within the applicability domain of the model. The calculation based on the uncharged molecule.

WATERNT Program (v1.01) Results:

Water Sol (v1.01 est): 115.54 mg/L

SMILES : CCCCC(CC)COC(=O)C=CC(=O)(O)

CHEM : 2-ethylhexyl hydrogen maleate

MOL FOR: C12 H20 O4

MOL WT : 228.29

TYPE	NUM	WATER SOLUBILITY FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	2	-CH3   [aliphatic carbon]	-0.3213	-0.6425
Frag	5	-CH2-  [aliphatic carbon]	-0.5370	-2.6851
Frag	1	-CH    [aliphatic carbon]	-0.5285	-0.5285
Frag	2	=CH- or =C< [olefinc carbon]	-0.3646	-0.7292
Frag	1	-C(=O)O [ester, aliphatic attach]	0.5757	0.5757
Frag	1	-COOH  [acid, olefinic attach]	0.4646	0.4646
Const		Equation Constant		0.2492

Log Water Sol (moles/L) at 25 dec C =  -3.2958

Water Solubility (mg/L) at 25 dec C =  115.54

 

Conclusions:

Using WATERNT v1.01 the water solubility of the test item was calculated to be 115.54 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 115.54 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.

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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

Guideline:

other: REACH guidance on QSARS R.6

Principles of method if other than guideline:

Calculation using WSKOWWIN v1.42 as part of EPISUITE

GLP compliance:

no

Type of method:

other:

Specific details on test material used for the study:

SMILES: CCCCC(CC)COC(=O)C=CC(=O)(O)

Key result

Water solubility:

73.3 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: The substance is within the applicability domain of the model. The calculation based on the uncharged molecule.

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

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

Water Sol: 16.7 mg/L

SMILES : CCCCC(CC)COC(=O)C=CC(=O)(O)

CHEM : 2-ethylhexyl hydrogen maleate

MOL FOR: C12 H20 O4

MOL WT : 228.29

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

Log Kow (estimated) : 4.29

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 4.29

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

-------------------- -----

Acid, aliphatic 0.395

Log Water Solubility (in moles/L) : -4.136

Water Solubility at 25 deg C (mg/L): 16.7

Conclusions:

Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 73.3 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 73.3 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 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 is relevant 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.

Description of key information

The calculated water solubility values for the test substance using WSKOWWIN v1.42 and WATERNT v1.01as part of EPISuite v4.11 were 73.3 mg/L and 115.54 mg/L, respectively.

Key value for chemical safety assessment

Water solubility:

73.3 mg/L

at the temperature of:

25 °C

Additional information

The water solubility of the test substance was calculated using WATERNT v1.01 and WSKOWWIN v1.42 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 115.54 mg/L at 25 °C (EPI Suite, 2014). Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 73.3 mg/L at 25 °C (EPI Suite, 2014). Since WSKOWWIN v1.42 considered the estimated log Pow of the test substance, the value is considered as more reliable and is chosen as key value.