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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
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 KOWWIN v1.68, 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
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
0.3

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".

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key 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 KOWWIN v1.68, 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
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
1.72
Remarks on result:
other: QSAR result; pH and temperature are not reported.
Details on results:
QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
QSAR result; pH and temperature are not reported.
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
05 Jan 2012
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: No information about the method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
A value of logPow for the test substance was estimated by a calculation method using a computer programmPallas 3.1.1.2
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
1.08

Results:

logPANALOGP= 0.95

logPATOMICS6= 1.90

logPCDI-REKKER= -0.07

logPcombined= 0.863 logPANALOGP + 0.136 logPATOMICS6= 1.90 + 0.001 logPCDI-REKKER

A mean exponential regression of the known partition coefficients of the standards versus their capacity factors was prepared, from which the partition coefficient of the test substance was calculated.

Endpoint:
partition coefficient
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 KOWWIN v1.68, 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
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
1.24

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".

Description of key information

2-isocyanatoethyl methacrylate: log Pow = 1.72 (KOWWIN v.1.68)
hydrolysis products: log Pow = 1.24 and log Pow = 0.3 (KOWWIN v.1.68)

Key value for chemical safety assessment

Log Kow (Log Pow):
1.72

Additional information

2-isocyanatoethyl methacrylate is hydrolytically unstable at pH 4, 7 and 9 (half-life is < 10 min at 50 °C) and the testing of the substance is not possible. Therefore the log Pow of the substance 2-isocyanatoethyl methacrylate (CAS 30674-80-7) was estimated by a calculation method using a computer program KOWWIN v1.68 (logPow=1.72). Additional calculation with Pallas 3.1.1.2. (log Pow=1.08) supports the KOWWIN v1.68 value, which is taken as a key value for chemical safety assessment.

The log Pow of two hydrolysis products was calculated with KOWWIN v1.68:

log Pow=0.3 for 2-aminoethyl methacrylate and

log Pow=1.24 for 2-[((2-[(2-methylacryloyl)oxy]ethyl)carbamoyl) amino]ethy-2-methylprop-2-enoate).