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Physical & Chemical properties

Water solubility

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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:
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: 538-75-0
SMILES: N(=C=NC(CCCC1)C1)C(CCCC2)C2

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:
Calculation by EPI-Suite v4.11, EPA (USA), WSKOW v1.42 estimate.
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.
GLP compliance:
no
Type of method:
other: estimated by calculation
Specific details on test material used for the study:
SMILES: N(=C=NC(CCCC1)C1)C(CCCC2)C2
Key result
Water solubility:
0.059 mg/L
Temp.:
25 °C
Remarks on result:
other: WSKOW v1.42 estimate. No data provided on pH

WSKOW predicted that the substance has a water solubility = 0.05929 mg/L at 25ºC.

Conclusions:
The test item has a water solubility of  0.05929 mg/l at 25ºC.
Executive summary:

EPI Suite calculation method for the partition coefficient was used (WSKOW v1.42). According to this method, the test item has a water solubility of  0.05929 mg/l at 25ºC.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
July 2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
test procedure in accordance with generally accepted scientific standards and described in sufficient detail
Qualifier:
no guideline available
Principles of method if other than guideline:
Saturated test item solutions were prepared in each media and the resulting concentrations were measured by HPLC-UV.
GLP compliance:
yes
Type of method:
other: HPLC method
Key result
Water solubility:
1.28 mg/L
Conc. based on:
test mat.
Loading of aqueous phase:
50 mg/L
Temp.:
25 °C
Remarks on result:
other: OECD medium; pH not specified.
Key result
Water solubility:
< 0.25 mg/L
Conc. based on:
test mat.
Loading of aqueous phase:
50 mg/L
Temp.:
25 °C
Remarks on result:
other: ISO medium; pH not specified.
Key result
Water solubility:
< 0.25 mg/L
Conc. based on:
test mat.
Loading of aqueous phase:
50 mg/L
Temp.:
25 °C
Remarks on result:
other: aquarium water; pH not specified.
Details on results:
The maximum solubility of the test item in ISO test medium and aquarium water were below the quantification limit (0.25 µg/mL), in the OECD test solution was 1.28 µg/mL.
Conclusions:
The test item was insoluble in water under test conditions, with values of <0.25 - 1.28 mg/L.
Executive summary:

During the development of an analytical method for the determination of the test item concentration in water, performed under GLP, saturated solutions of test item were prepared in different aqueous media and the resulting test item concentrations were measured by HPLC-UV. Under test conditions, the test item concentrations were in the range of <0.25 - 1.28 mg/L, showing very poor solubility of the test item.

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:
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: 2387-23-7
SMILES: O=C(NC(CCCC1)C1)NC(CCCC2)C2

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:
Calculation by EPI-Suite v4.11, EPA (USA), WSKOW v1.42 estimate.
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.
GLP compliance:
no
Type of method:
other: estimated by calculation
Specific details on test material used for the study:
SMILES: O=C(NC(CCCC1)C1)NC(CCCC2)C2
Key result
Water solubility:
14.78 mg/L
Temp.:
25 °C
Remarks on result:
other: WSKOW v1.42 estimate. No data provided on pH

WSKOW predicted that the substance has a water solubility = 14.78 mg/L at 25ºC.

Conclusions:
The test item has a water solubility of  14.78 mg/l at 25ºC.
Executive summary:

EPI Suite calculation method for the partition coefficient was used (WSKOW v1.42). According to this method, the test item has a water solubility of  14.78 mg/l at 25ºC.

Endpoint:
water solubility
Data waiving:
study technically not feasible
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)
Justification for type of information:
JUSTIFICATION FOR DATA WAIVING
In accordance with Column 2 of REACH Annex VII, the study does not need to be conducted if the substance is hydrolitically unstable.

Description of key information

Weight of evidence. EPI-Suite WSKOW v1.42, accepted calculation method. The substance has a predicted solubility of 0.05929 mg/L in water at 25ºC, and the solubility of its main transformation product in water at 25ºC is 14.78 mg/L. Furthermore, during the development of an analytical method for the test item, its solubility in various aqueous media was found to be in the range < 0.25 to 1.28 mg/L.

Key value for chemical safety assessment

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

Additional information

Data waiving (study technically not feasible): In accordance with Column 2 of REACH Annex VII, the study does not need to be conducted if the test cannot be performed: the substance is hydrolytically unstable. Therefore, solubility values were determined by calculation:

- The water solubility of the test item was determined by using EPI-Suite v.411, (WSKOW v1.42; US EPA). The estimated value at 25ºC was 0.05929 mg/L. This value is supported by the findings of an analytical method development study for this substance, where the measured test item values in various aquatic media by HPLC-UV were in the range < 0.25 - 1.28 mg/L.

- The water solubility of the test item's transformation product was determined by using EPI-Suite v.411, (WSKOW v1.42; US EPA). The estimated value at 25ºC was 14.78 mg/L.