Extract of fava d'anta, obtained from the fruits of Dimorphandra mollis (Leguminosae) by solvent extraction

Water solubility

Link to relevant study record(s)

Reference

Reference 1

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 and falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

Internationally accepted method, EPI-Suite, EPA (USA)

Justification for type of information:

1. SOFTWARE: EPI-SUITE EPA (USA)

2. MODEL (incl. version number): WSKOW v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 482-35-9
SMILES: c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN: The QPRF is available in 'Attached justification'.

6. ADEQUACY OF THE RESULT: The QPRF is available in 'Attached justification'.

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Meylan, W.M. P.H. Howard and R.S. Boethling. 1996. Improved method for estimating water solubility
from octanol/water partition coefficient. Environ. Toxicol. Chem. 15: 100-106.

Specific details on test material used for the study:

SMILES: c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

Key result

Water solubility:

27.82 g/L

Temp.:

25 °C

Remarks on result:

other: QSAR predicted value

WSKOW predicted that the test substance has a water solubility of 27.82 g/L at 25ºC.

Conclusions:

The calculated water solubility is 27.82 g/L at 25ºC (EPI-Suite, EPA USA/WSKOW v1.42).

Executive summary:

The calculated water solublity at 25ºC of the test substance is 27.82 g/L (EPI-Suite, EPA USA/WSKOW v1.42).

Reference 2

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 and falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

Internationally accepted method, EPI-Suite, EPA (USA)

Justification for type of information:

1. SOFTWARE: EPI-SUITE EPA (USA)

2. MODEL (incl. version number): WSKOW v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 17650-84-9
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN: The QPRF is available in 'Attached justification'.

6. ADEQUACY OF THE RESULT: The QPRF is available in 'Attached justification'.

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Meylan, W.M. P.H. Howard and R.S. Boethling. 1996. Improved method for estimating water solubility from octanol/water partition coefficient. Environ. Toxicol. Chem. 15: 100-106.

Specific details on test material used for the study:

SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O

Key result

Water solubility:

2.285 g/L

Temp.:

25 °C

Remarks on result:

other: QSAR predicted value

WSKOW predicted that the test substance has a water solubility of 2.285 g/L at 25ºC.

Conclusions:

The calculated water solubility is 2.285 g/L at 25ºC (EPI-Suite, EPA USA/WSKOW v1.42).

Executive summary:

The calculated water solublity at 25ºC of the test substance is 2.285 g/L (EPI-Suite, EPA USA/WSKOW v1.42).

Reference 3

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Water solubility:

60 mg/L

Temp.:

16 °C

Conclusions:

The water solubility of the test substance is 60 mg/L at 16ºC

Executive summary:

The water solubility of the test substance is 60 mg/L at 16ºC

Reference 4

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 and falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

Internationally accepted method, EPI-Suite, EPA (USA)

Justification for type of information:

1. SOFTWARE: EPI-SUITE EPA (USA)

2. MODEL (incl. version number): WSKOW v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 117-39-5
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN: The QPRF is available in 'Attached justification'.

6. ADEQUACY OF THE RESULT: The QPRF is available in 'Attached justification'.

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Meylan, W.M. P.H. Howard and R.S. Boethling. 1996. Improved method for estimating water solubility
from octanol/water partition coefficient. Environ. Toxicol. Chem. 15: 100-106.

Specific details on test material used for the study:

SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

Key result

Water solubility:

2.472 g/L

Temp.:

25 °C

Remarks on result:

other: QSAR predicted value

WSKOW predicted that the test substance has a water solubility of 2.472 mg/L at 25ºC.

Conclusions:

The calculated water solubility is 2.472 g/L at 25ºC (EPI-Suite, EPA USA/WSKOW v1.42).

Executive summary:

The calculated water solublity at 25ºC of the test substance is 2.472 g/L (EPI-Suite, EPA USA/WSKOW v1.42).

Reference 5

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

Remarks:

Internationally accepted method, EPI-Suite, EPA (USA)

Justification for type of information:

1. SOFTWARE: EPI-SUITE EPA (USA)

2. MODEL (incl. version number): WSKOW v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 153-18-4
SMILES:
CC1OC(OCC2OC(OC3=C(Oc4cc(O)cc(O)c4C3(=O))c5ccc(O)c(O)c5)C(O)C(O)C2O)C(O)C(O)C1O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN: The QPRF is available in 'Attached justification'.

6. ADEQUACY OF THE RESULT: The QPRF is available in 'Attached justification'.

Guideline:

other: REACH Guidance on QSARs R.6

Deviations:

no

Principles of method if other than guideline:

Meylan, W.M. P.H. Howard and R.S. Boethling. 1996. Improved method for estimating water solubility from octanol/water partition coefficient. Environ. Toxicol. Chem. 15: 100-106.

Specific details on test material used for the study:

SMILES: CC1OC(OCC2OC(OC3=C(Oc4cc(O)cc(O)c4C3(=O))c5ccc(O)c(O)c5)C(O)C(O)C2O)C(O)C(O)C1O

Key result

Water solubility:

4.164 g/L

Temp.:

25 °C

Remarks on result:

other: QSAR predicted value

WSKOW predicted that the test substance has a water solubility of 4.164 g/L at 25ºC.

Conclusions:

The calculated water solubility is 4.164 g/L at 25ºC (EPI-Suite, EPA USA/WSKOW v1.42).

Executive summary:

The calculated water solublity at 25ºC of the test substance is 4.164 mg/L (EPI-Suite, EPA USA/WSKOW v1.42).

Reference 6

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Qualifier:

no guideline followed

Water solubility:

0.13 g/L

Conc. based on:

test mat.

Incubation duration:

>= 4 - <= 6 h

Temp.:

25 °C

Details on results:

For practical purposes, the test item is insoluble at room temperature in aqueous solutions containing less than 30% solvent. It is to be noted that the solubility of the test item in water was influenced very greatly by the temperature, especially near the boiling point.

Conclusions:

The test item has a water solubility of 0.13 g/L at room temperature (25ºC)

Executive summary:

Solubility of the test item in water below boiling was determined by maintaining the suspension in a water bath with stirring for four to six hours. Approximate values for solubility at elevated temperatures were obtained by treating under increased pressures. At the end of the study, it was concluded that the test item has a water solubility of 0.13 g/L at room temperature (25ºC).

Description of key information

Key study. EPI-Suite, WSKOW v1.42. The water solubility of the test substance is estimated as the lowest calculated value of water solubility of the components, that is, 2.285 g/L at 25ºC.

Key value for chemical safety assessment

Water solubility:

2.285 g/L

at the temperature of:

25 °C