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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2017
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:
The water solubility of the reference substance was estimated from the Log Kow using WSKOW (v1.42), EPI suite (v4.11) and using WATERNET (v1.01), EPI suite (v4.11)
Qualifier:
according to
Guideline:
other: QSAR
Version / remarks:
The water solubility of the reference substance was estimated from the Log Kow using WSKOW (v1.42), EPI suite (v4.11) and using WATERNET (v1.01), EPI suite (v4.11)
Principles of method if other than guideline:
The water solubility of the reference substance was estimated from the Log Kow using WSKOW (v1.42), EPI suite (v4.11) and using WATERNET (v1.01), EPI suite (v4.11)
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
0.002 mg/L
Conc. based on:
other: QSAR
Temp.:
25 °C
Remarks on result:
other: From Log Kow using WSKOW (v1.42), EPI suite (V4.11)
Key result
Water solubility:
0 mg/L
Conc. based on:
other: QSAR
Temp.:
25 °C
Remarks on result:
other: Estimated using WATERNET (v1.01), EPI suite (v4.11)
Conclusions:
The water solubility of 1,1"-isopropylidenediferrocene was estimated to be 0.001785 mg/l and 0.00033863 mg/L at 25 degrees C.
Executive summary:

The water solubility of 1,1"-isopropylidenediferrocene was estimated from the Log Kow using WSKOW (v1.42), EPI suite (v4.11) and using WATERNET (v1.01), EPI suite (v4.11).

The study was assigned a reliability score of 2 in accordance with the criteria for assessing data quality set forth by Klimisch et al. (1997).

The water solubility of 1,1"-isopropylidenediferrocene was estimated to be 0.001785 mg/l at 25 degrees C [from the Log Kow using WSKOW (v1.42), EPI suite (v4.11)]

and 0.00033863 mg/L at 25 degrees C [using WATERNET (v1.01), EPI suite (v4.11).

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:
EU Method A.6 (Water Solubility)
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
GLP compliance:
yes
Type of method:
column elution 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 the HPLC.

Description of key information

The water solubility of 1,1"-isopropylidenediferrocene was investigated using the column elution method, however, during the preliminary estimation the sample was visible after shaking. The solution was left for over 4 hours and the sample remained insoluble in water. Therefore the solubility of 1,1"-isopropylidenediferrocene is < 1 mg/L and considered to be below the limit of detection of the HPLC.

The water solubility of 1,1"-isopropylidenediferrocene was estimated from the Log Kow using WSKOW (v1.42), EPI suite (v4.11) and using WATERNET (v1.01), EPI suite (v4.11).

The study was assigned a reliability score of 2 in accordance with the criteria for assessing data quality set forth by Klimisch et al. (1997).

The water solubility of 1,1"-isopropylidenediferrocene was estimated to be 0.001785 mg/l at 25 degrees C [from the Log Kow using WSKOW (v1.42), EPI suite (v4.11)]

and 0.00033863 mg/L at 25 degrees C [using WATERNET (v1.01), EPI suite (v4.11)].

Key value for chemical safety assessment

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

Additional information