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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2016-11-14 to 2016-11-15
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
internal method
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: Visual method, External method EM/00408/01
Deviations:
no
Principles of method if other than guideline:
The water solubility of substances with an expected high solubility is normally determined according to flask method described in OECD Guideline for the Testing of Chemicals 105. To apply this method, the preparation of a saturated solution of test item in water is required. Since this is not possible for this test item, a homemade method described in the External method EM/00408/01 from Competence Center Analytics, BASF SE (chapter 4: visual method) was applied to investigate complete miscibility.

GLP compliance:
yes (incl. certificate)
Remarks:
Competence Center Analytics, BASF SE, 67056 Ludwigshafen, Germany
Type of method:
other: visual method
Test material information:
Composition 1
Specific details on test material used for the study:
- Batch No.: 85603856PO
- Purity: 91.1%
Key result
Water solubility:
894.2 g/L
Conc. based on:
test mat. (total fraction)
Temp.:
20 °C
pH:
> 11.1 - < 12.1
Remarks on result:
completely miscible

Table: After conditioning overnight at 20.0 °C ± 0.5 °C, no changes were observed. The test item is miscible with water at room temperature (T = 23 °C) and at T = 20.0 °C ± 0.5 °C in any ratio.

Weight of test item [g]

Amount of water added [g]

Sample size [g/100g]

Ratio

Observation

pH

0.985

9.049

9.82

1:9

completely dissolved after shortly shaken by hand; clear, colorless and homogeneous mixture

11.1

4.856

4.899

49.78

1:1

completely dissolved after shortly shaken by hand; clear, colorless and homogeneous mixture

11.9

6.956

3.006

69.83

7:3

completely dissolved after shortly shaken by hand; clear, colorless and homogeneous mixture

12.1

8.970

1.061

89.42

9:1

completely dissolved after shortly shaken by hand; clear, colorless and homogeneous mixture

11.9

water used

6.5

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
2000-10-13 to 2000.10.16
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: TRbF 003: Beurteilung der Wasserlöslichkeit
Principles of method if other than guideline:
It is examined whether mixtures of test substance and water, which are produced in the test tube by shaking, have a visible layering within a period of 24 hours.
GLP compliance:
not specified
Other quality assurance:
ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
Type of method:
flask method
Test material information:
Composition 1
Specific details on test material used for the study:
- Purity: not available
- Batch No: not available
- Stability under test conditions: not available
Remarks on result:
completely miscible
Endpoint:
water solubility
Type of information:
other: Handbook
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Reference:
Composition 0
Principles of method if other than guideline:
not specified
GLP compliance:
not specified
Remarks:
not specified
Type of method:
other: not specified
Test material information:
Composition 1
Specific details on test material used for the study:
not specified
Remarks on result:
completely miscible
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2015-07-08
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:
QSAR prediction.
Reference:
Composition 0
Principles of method if other than guideline:
Water solubility estimated using the atom fragment methodology by WATERNT v1.01.
GLP compliance:
no
Type of method:
other: QSAR
Test material information:
Composition 1
Specific details on test material used for the study:
C(#C)C(N)(C)C
Water solubility:
223 280 mg/L
Temp.:
25 °C
Remarks on result:
other: Substance within application domain of the model.

Water solubility calculated with WATERNT v1.01 (EPI Suite software v4.11): 223280.0 mg/L at 25 °C.

Table 1: WATERNT Program (v1.01) results.

Type

Num

Water solubility fragment description

Coeff

Value

Frag

2

-CH3 [aliphatic carbon]

-0.3213

-0.6425

Frag

2

ðC [acetylenic carbon]

-0.2829

-0.5659

Frag

1

-NH2 [aliphatic attach]

1.9656

1.9656

Frag

1

-tert Carbon [3 or more carbon attach]

-0.5774

-0.5774

Const

Equation Constant

0.2492

Executive summary:

QPRF: Estimation of water solubility using WATERNT v1.01 (EPI Suite v4.11)

1.

Substance

See “Test material identity”

2.

General information

 

2.1

Date of QPRF

See “Data Source (Reference)”

2.2

QPRF author and contact details

See “Data Source (Reference)”

3.

Prediction

3.1

Endpoint
(OECD Principle 1)

Endpoint

Water solubility at 25 °C

Dependent variable

Water solubility

3.2

Algorithm
(OECD Principle 2)

Model or submodel name

WATERNT

Model version

v. 1.01

Reference to QMRF

QMRF: Estimation of water solubility using WATERNT v1.01 (EPI Suite v4.11)

Predicted value (model result)

See “Results and discussion”

Input for prediction

Chemical structure via CAS number or SMILES

Descriptor values

- Fragment constants

- Correction factors

3.3

Applicability domain
(OECD principle 3)

Domains:

1) Molecular weight

See assessment below

2) Number of occurrence of fragments and correction factors

See assessment below

3.4

The uncertainty of the prediction
(OECD principle 4)

According to REACH Guidance Document R.7a, (Nov. 2012), solubility in water is difficult to model accurately. The experimental error on solubility measurements can be quite high (generally reckoned to be about 0.5 log unit).

Statistical accuracy

Training set

Validation set

n

1128

4636

Correlation coefficient (r2)

0.940

0.815

Standard deviation (log units)

0.537

1.045

Absolute mean error (log units)

0.355

0.815

3.5

The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)

The water solubility of a substance depends on its affinity for water as well as its affinity for its own crystal structure. WATERNT uses a "fragment constant" methodology to predict the water solubility.  In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the estimate.

 

References

- US EPA (2012). On-Line WATERNT User’s Guide.

 

 

 

 

 

Description of key information

The substance is miscible in water at 20 °C in any ratio (BASF SE, 2016).

Key value for chemical safety assessment

Water solubility:
894 200 mg/L
at the temperature of:
20 °C

Additional information

The water solubility was determined in a study (BASF SE, 16L00565, 2016) using an external method of the laboratory. A preliminary test showed that the standard method described in OECD TG 105 cannot be applied for this test item - a saturated solution of the test item could not be prepared. The test item was completely miscible in water at T = 20.0 ± 0.5 °C in any ratio. These findings are in accordance with the result of a further experimental study (BASF SE, 2000), literature reference (Hommel, 2012) and QSAR estimations (WATERNT, 2015; WSKOW, 2015). It can be concluded that the test substance is completely miscible in water.