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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
test procedure in accordance with generally accepted scientific standards and described in sufficient detail
Reference:
Composition 0
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
GLP compliance:
yes
Type of method:
flask method
Test material information:
Composition 1
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material:
Batch: 670500
- Purity:
99.9%
Key result
Water solubility:
> 3.172 - < 4.247 g/L
Conc. based on:
test mat.
Temp.:
20 °C
pH:
7
Remarks on result:
other: pH and temperature of the initial solubility were not reported.

The Flask Method Results, and subsequent solubility investigations identified that TAOBN, when put into solution, forms a constitutional isomer, or tautomer, which interconverts in solution. Thus the following results are reported:

- Tautomer generation is dependant on both time and the concentration of TAOBN in solution. This conclusion is based on two independent calibration studies and the available data from the measurement of saturated and nearly saturated samples on the UV-Vis.

 

- Initial solubility of TAOBN in water is approximately 3-5 g/L. This was measured by using incremental additions of TAOBN to 100 ml of water and visibly observing solution clarity.

 

- A concentration of 0.5 g/L of TAOBN generated negligible amount of tautomer (measured by UV-Vis) after 72 hours in solution based on minimal shift in UV-Vis lambda max.

 

- A concentration of 11 g/L (assumed saturated for the Flask Method Study) generated significant tautomer after 72 hours in solution based on the major shift in lambda max.

 

- Our TAOBN manufacturing experience demonstrates that upon removal from solution (through isolation and drying), the co-tautomer system reverts to the standard TAOBN molecule.

Conclusions:
While TAOBN does demonstrate some solubility in water, it is not technically possible to measure water solubility using OECD TG105. Based on the initial solubility study, the solubility of TAOBN is >3.172 and <4.247 g/L.

Description of key information

While TAOBN does demonstrate some solubility in water, it is not technically possible to measure water solubility using OECD TG105.  Based on the initial solubility study, the solubility of TAOBN is >3.172 and <4.247 g/L.

Key value for chemical safety assessment

Water solubility:
3.172 g/L
at the temperature of:
20 °C

Additional information