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Water solubility

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Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Water solubility:
< 1 mg/L
Temp.:
20 °C
pH:
7
Remarks on result:
other:
Remarks:
Solubility is <1 mg/L and below the limit of detection of HPLC.
Conclusions:
The majority of the 1 mg sample did not dissolve in the 1001 mL of water. Due to the low solubility of the sample (< 1mg/L) it was thought the solubility of 1,1"-isopropylidenebis(ethylferrocene) is below the limit of detection by UV or HPLC analysis.
Executive summary:

Due to the low water solubility value obtained for the preliminary estimation, it was considered that the solubility of 1,1"-isopropylidenebis(ethylferrocene) would be below the value of the limit of detection by HPLC or UV spectrometry. Consequently an EPI suite determination was carried out and gave the results:

 

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.15305 mg/L

 

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.2141

 

The low theoretical values for the water solubility agree with the practical observation obtained during the water solubility analysis.

Description of key information

Results of the preliminary estimation showed that the majority of the 1 mg sample did not dissolve in the 1001 mL of water. Due to the low water solubility value obtained for the preliminary estimation (<1 mg/L), it was considered that the solubility of 1,1"-isopropylidenebis(ethylferrocene) would be below the value of the limit of detection by HPLC or UV spectrometry. Consequently an EPI suite determination was carried out, the water solubility of 1,1"-isopropylidenebis(ethylferrocene) was estimated using EPI suite from the Log Kow using WSKOW (v1.42) and from fragments using Wat Sol (v1.01 est).

 

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.15305 mg/L

 

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.2141

 

The low theoretical values for the water solubility agree with the practical observation obtained during the water solubility analysis.

Key value for chemical safety assessment

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

Additional information