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Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Study results are based on a QSAR analysis.
Justification for type of information:
QSAR prediction
Principles of method if other than guideline:
QSAR analysis using EPISUITE v4.11 (Wat Sol v1.01 est) of the constituent pentaerythritol triacrylate.
GLP compliance:
no
Water solubility:
6 258.6 mg/L
Remarks on result:
other: for pentaerythritol triacrylate
Conclusions:
The water solubilty of pentaerythritol triacrylate is estimated at 6,258.6 mg/L.
Executive summary:

The water solubilty of pentaerythritol triacrylate was determined using EPISUITE v4.11 (Wat Sol v1.01 est) based on structure. The water solubility was estimated to be 6,258.6 mg/L.

This value was selected for use in exposure assessment.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: The study was conducted according to standard guidelines, not GLP.
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to other study
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
not specified
GLP compliance:
no
Key result
Water solubility:
5 240 - 11 200 mg/L
Temp.:
25 °C
Remarks on result:
other: For PETIA, at room temperature, in MilliQ water
Key result
Water solubility:
520 mg/L
Temp.:
25 °C
Remarks on result:
other: For PETRA, at room temperature, in MilliQ water

None

Conclusions:
PETIA is a mixture of pentaerythritol triacrylate and pentaerythritol tetraacrylate components. The water solubility of pentaerythritol triacrylate was measured to be 5,240 - 11,200 mg/L (soluble), that of pentaerythritol tetraacrylate 520 mg/L (moderately soluble).
Executive summary:

A study was conducted to determine analytically the water solubility of PETIA, as described in OECD guideline 105.

PETIA is a mixture of pentaerythritol triacrylate and pentaerythritol tetraacrylate components. The water solubility of pentaerythritol triacrylate was measured to be 5,240 - 11,200 mg/L (soluble), that of pentaerythritol tetraacrylate 520 mg/L (moderately soluble).

Description of key information

The test substance is a UVCB with two main constituents, i.e. pentaerythritol triacrylate (PETIA) and pentaerythritol tetraacrylate (PETRA). The water solubility of PETIA was measured to be 5,240 - 11,200 mg/L (soluble), that of PETRA 520 mg/L (moderately soluble) (Godts and Vandervorst, 2007). An estimation of the water solubility of pentaerythritol triacrylate, the most soluble constituent, was further made using QSAR. A value of 6258.6 mg/L was obtained, and this was used for exposure assessment because of the wide range of experimental values.

Key value for chemical safety assessment

Water solubility:
6 258.6 mg/L

Additional information