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EC number: 250-284-7 | CAS number: 30674-80-7
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
- 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
- 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
Referenceopen allclose all
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".
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.
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).
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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