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Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
From March 10, 2017 to March 15, 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Specific details on test material used for the study:
- Surface tension: The surface tension of the test substance was determined by OECD Test No. 115. It was concluded: The surface tension of a test solution at 90% of the test substance saturation solubility in water and at 20°C was 32.9 nM/m. According to this, the test substance is considered to be surface active.
- Water solubility: The WATERNT estimation of the water solubility of the constituents of the test material resulted in a weighted average water solubility of 5.46 mg/L.
Key result
Conc. based on:
test mat.
Remarks on result:
not determinable
Details on results:
Preliminary Results
The test substance did not entirely dissolve at the concentration of 1 g/L.
Both surfactant properties (foaming) and insolubility (residual particulates) were observed. The preliminary test indicated the test substance was a mixture of insoluble component(s) and surfactant(s).

Definitive Test Results
The definitive test was initiated to confirm the observations from the preliminary test under controlled conditions. The flasks were taken off on Day 3 and observed.

Observations:
- The control flask was clear water.
- The three test substance flasks had a purplish oil floating on top, particulates (floaters) dispersed throughout the solution, and a general cloudiness.
- A one mL aliquot of one of the test substance flasks was diluted in 100 mL of water, particulates, and cloudiness were still observed.
- The contents of one test substance flask were vigorously shaken and foaming of the solution (surfactant characteristics) was observed.
The Definitive OECD 105 test could not be completed due to the surfactant characteristics of the test substance.
Conclusions:
Under the study conditions, direct measurement of the water solubility could not be determined due the surfactant properties of the test substance.
Executive summary:

A study was conducted to determine the solubility of the test substance according to OECD Guideline 105 in compliance with GLP. Under the study conditions, direct measurement of the water solubility could not be determined due the surfactant properties of the test substance (Ford, 2017).

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
Justification for type of information:
- Surface tension: The surface tension of the test substance was determined by OECD Test No. 115. It was concluded: The surface tension of a test solution at 90% of the test substance saturation solubility in water and at 20°C was 32.9 nM/m. According to this, the test substance is considered to be surface active.
- Water solubility. The water solubility of the test substance was determined according to OECD Guideline 105. Direct measurement of the water solubility could not be determined due the surfactant properties of the test substance.
Qualifier:
according to guideline
Guideline:
other: QSAR
Version / remarks:
v1.42 WATERNT
Deviations:
no
GLP compliance:
no
Type of method:
other: QSAR Weighted average (WATERNT v1.42)
Key result
Water solubility:
5.46 mg/L
Conc. based on:
test mat.
Remarks on result:
other: range of 0.01 to 134.30 mg/L.

WATERNT

Components

Mass fraction (mi)

Molecular weight (Mi, g/mol)

mi/Mi

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

Water solubility

WS * xi

OCCOCCNC(CCCCCCC/C=C\CCCCCCCC)=O

0.6240

369.59

0.001688

0.627599

7.40E-01

0.464222

OCCOCCNC(CCCCCCC/C=C\C/C=C\CCCCC)=O

0.2730

367.58

0.000743

0.276076

1.63E+00

0.449286

OCCOCCNC(CCCCCCCCCCCCCCCCC)=O

0.0224

371.61

0.000060

0.022407

3.36E-01

0.007533

OCCOCCNC(CCCCCCC/C=C/C/C=C/CCCC)=O

0.0194

353.55

0.000055

0.020397

5.39E+00

0.109949

O=C(NCCOCCOC)CCCCCCC/C=C\CCCCCCCC

0.0186

383.62

0.000048

0.018023

1.73E-01

0.003113

O=C(NCCOCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)CCCCCCC/C=C\CCCCCCCC

0.0143

632.03

0.000023

0.008410

6.32E-07

0.000000

OCCOCCNC(CCCCCCC/C=C/CCCCCCCC)=O

0.0126

369.59

0.000034

0.012673

7.40E-01

0.009374

OCCOCCNC(CCCCCCCCCCCC)=O

0.0058

301.47

0.000019

0.007152

1.32E+02

0.944580

O=C(NCCOCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)CCCCCCC/C=C\C/C=C\CCCCC

0.0045

630.02

0.000007

0.002655

6.30E-07

0.000000

O=C(NCCOCCNC(CCCCCCC/C=C\CCCCCCCC)=O)CCCCCCC/C=C\CCCCCCC

0.0036

619.04

0.000006

0.002162

6.19E-07

0.000000

CCCCCCCCCCC(NCCOCCO)=O

0.0018

273.42

0.000007

0.002447

1.42E+03

3.476171

1

 

0.002690

 

 

5.46

Conclusions:
Under the study conditions, modelled average water solubility measurement is 5.46 mg/L.
Executive summary:

A study was conducted to determine the solubility of the test substance by QSAR modelling (WATERNT). Under the study conditions, modelled average water solubility measurement is 5.46 mg/L (US EPA, 2000).

Description of key information

The water solubility was determined according to OECD Guideline 105 and QSAR modelling (Ford, 2017).

Key value for chemical safety assessment

Water solubility:
5.46 mg/L

Additional information

- 5.46 mg/L (QSAR)

- Measurement not possible due to surfactant properties of the test substance (OECD 105)