2-isocyanatoethyl methacrylate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

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:

460 160 mg/L

Temp.:

25 °C

QSAR result; pH and temperature are 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:

supporting study

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:

528 100 mg/L

Temp.:

25 °C

QSAR result; pH and temperature are 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:

study scientifically not necessary / other information available

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)

Reference 4

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

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:

5 983.3 mg/L

Temp.:

25 °C

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

Type of information:

(Q)SAR

Adequacy of study:

supporting study

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:

ca. 2 445 mg/L

Temp.:

25 °C

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 6

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

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:

11 124 mg/L

Temp.:

25 °C

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 7

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

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:

1 311 mg/L

Temp.:

25 °C

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

2-isocyanatoethyl methacrylate: hydrolysis; 4214.15 mg/L at 25 °C (average of 2 QSAR predictions);
hydrolysis products: 6.2175 g/L at 25 °C and 494.130 g/L at 25 °C (average of 2 QSAR predictions)

Key value for chemical safety assessment

Water solubility:

4 214.15 mg/L

at the temperature of:

25 °C

Additional information

The substance 2-isocyanatoethyl methacrylate 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 solubility of 2 -isocyanatoethyl methacrylate: 2445 mg/L at 25 °C (WSKOWWIN v1.42) and 5983.3 mg/L at 25 °C (WATERNT v1.01). The water solubilities of two hydrolysis products are the following:

1.311 g/L at 25 °C (WSKOWWIN v1.42) and 11.124 g/L at 25 °C (WATERNT v1.01) for 2-[((2-[(2-methylacryloyl)oxy]ethyl)carbamoyl)amino]ethy 2-methylprop-2-enoate (other name: N,N'-[2-(2-Methyl-2-propenoic acid) ethyl ester] urea) and

528.1 g/L at 25 °C (WSKOWWIN v1.42) and 460.160 g/L at 25 °C (WATERNT v1.01) for 2-aminoethyl methacrylate.

The water solubility of the 2 -isocyanatoethyl methacrylate cannot be correctly estimated due to the hydrolysis the substance undergoes. Estimation of the substance water solubility is however required for the environmental risk assessment. Due to the fact that the PNECs are calculated for the 2 -isocyanatoethyl methacrylate (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 4214.15 mg/L at 25 °C is an average of water solubilities calculated with 2 QSAR models.