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EC number: 252-044-7 | CAS number: 34455-00-0
Water solubility
Administrative data
Link to relevant study record(s)
Description of key information
Under the conditions of the study (22±2°C), the solubility of FBSEE diol in Milli-Q reagent water was 531 mg/L (RSD=50%).
Key value for chemical safety assessment
Additional information
The water solubility of FBSEE diol was determined according to the U.S. EPA guidance document OPPTS 830.7840 “Water Solubility: Column Elution Method; Shake Flask Method”. Triplicate samples were prepared by adding a nominal 100 mg aliquot of neat FBSEE diol test substance to the bottom of a test vial, then 10 mL of Milli-Q™ water was added to each vial. The vials were sealed with screw caps and were incubated sideways at approximately 30°C with shaking at 100±10 rpm for three incubation time points (1, 3, and 4 days). At the end of each time point, the vials were removed from the incubator, centrifuged, and allowed to equilibrate for approximately 24 hours. The vials were centrifuged again. Duplicate aliquots were removed from each aqueous phase and diluted with 1:1 methanol:Milli-Q water for LC/MS/MS analysis. The average water solubility of FBSEE diol at Time point 1, 2, and 3 were 543 mg/L, 531 mg/L, and 515 mg/L, respectively. The overall average water solubility was 531 mg/L (RSD = 5.3%, n=15). The analytical method uncertainty was determined to be 100% ±18.9%, but expanded to 100% ± 50%, due to 10 out of 15 samples having peak areas above the calibration range, but bracketed by high-level LCS samples. This is a guideline study conducted under GLP. However, due to the high method uncertainty, it is considered reliable with acceptable restriction (Klimisch 2) and a key study.
A previous experiment was performed on a single sample by mixing equalweights of FBSEE and DI water and equilibrated overnight at 22 °C. The sample was dissolved and diluted to 10 % (W/V) in stabilized THF spiked with 10 ppm (W/V) 1,4-Butanediol and analyzed by capillary gas chromatography. Water Saturated with FBSEE at 22 °C had a measured concentration of 0.0592 w/w% in water. This is a preliminary study that meets generally acceptable scientific principle. However, it lacks analytical details and was not conducted under GLP. Therefore, it is considered reliable with restriction (Klimisch 2) and a supporting study.
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