1,1-Bis(acryloyloxymethyl)ethyl isocyanate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

other information

Study period:

2015-06-29

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Accepted calculation method

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

Calculation based on WaterNT (v1.01), Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: QSAR

Water solubility:

1 318 mg/L

Temp.:

25 °C

Remarks on result:

other: for QSAR pH are not determined

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

other information

Study period:

2015-06-29

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Accepted calculation method

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

Calculation based on WSKOWWIN v1.42, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: QSAR

Water solubility:

598.7 mg/L

Temp.:

25 °C

Remarks on result:

other: for QSAR pH are not determined

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Reference 3

Endpoint:

water solubility

Data waiving:

other justification

Justification for data waiving:

the study does not need to be conducted because the substance is hydrolytically unstable at pH 4, 7 and 9 (half-life less than 12 hours)

Reason / purpose for cross-reference:

data waiving: supporting information

Reference 4

Endpoint:

water solubility

Remarks:

hydrolysis product

Type of information:

(Q)SAR

Adequacy of study:

other information

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:

QSAR prediction

Principles of method if other than guideline:

Calculation based on WaterNT (v1.01), Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: QSAR

Water solubility:

361.32 mg/L

Temp.:

25 °C

Remarks on result:

other: for QSAR pH are not determined

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 5

Endpoint:

water solubility

Remarks:

hydrolysis product

Type of information:

(Q)SAR

Adequacy of study:

other information

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Accepted calculation method

Justification for type of information:

QSAR prediction

Principles of method if other than guideline:

Calculation based on WSKOWWIN v1.42, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: QSAR

Water solubility:

4.97 mg/L

Temp.:

25 °C

Remarks on result:

other: for QSAR pH are not determined

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Description of key information

1,1-Bis(acryloyloxymethyl)ethyl isocyanate (hydrolytically unstable): 958.35 mg/L at 25 °C (average of 2 QSAR predictions);

Hydrolysis product: 183.145 g/L at 25 °C (average of 2 QSAR predictions)

Key value for chemical safety assessment

Water solubility:

958.35 mg/L

at the temperature of:

25 °C

Additional information

The substance 1,1-Bis(acryloyloxymethyl)ethyl isocyanate is hydrolytically unstable at pH 4, 7 and 9 (half-life less than 12 hours). Therefore the water solubility of the substance was not determined experimentally but calculated for the substance and its hydrolysis products with 2 QSAR models: WSKOWWIN v1.42 (method based on the logKow) and WATERNT v1.01 (method based on fragments). The predicted water solubilities of 1,1-Bis(acryloyloxymethyl)ethyl isocyanate: 598.7 mg/L at 25 °C (WSKOWWIN v1.42) and 1318.0 mg/L at 25 °C (WATERNT v1.01).

The water solubilities of the hydrolysis product is the following:

4.97 mg/L at 25 °C (WSKOWWIN v1.42) and 361.32 mg/L at 25 °C (WATERNT v1.01) for Carbonylbis(azanediyl-2-methylpropane-2,1,3-triyl) tetraprop-2-enoate.

The water solubility of the 1,1-Bis(acryloyloxymethyl)ethyl isocyanate cannot be correctly estimated due to the hydrolysis the substance undergoes. Estimation of water solubility is however required for the environmental risk assessment. Due to the fact that the PNECs are calculated for the 1,1-Bis(acryloyloxymethyl)ethyl isocyanate (not for its hydrolysis products), the water solubility of this substance is taken as a key value for chemical safety assessment. The key value of 958.35 mg/L at 25 °C is an average of water solubility values calculated with 2 QSAR models.