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EC number: 701-484-2 | CAS number: -
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption/desorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The calculation method used is an acceptable procedure for generating a Koc value for this substance.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Unnamed
- Year:
- 2 012
Materials and methods
- Principles of method if other than guideline:
- KOCWIN v2.00 as a submodel in EPI Suite (v4.0)
- GLP compliance:
- no
- Type of method:
- other: QSAR
Test material
- Reference substance name:
- Reaction products of fatty acids, C18-unsaturated, dimers and 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bisoxirane
- EC Number:
- 701-484-2
- Cas Number:
- 67989-52-0
- Molecular formula:
- (C15H16O2.C3H5ClO.Unspecified)x
- IUPAC Name:
- Reaction products of fatty acids, C18-unsaturated, dimers and 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bisoxirane
- Details on test material:
- SMILES:
dimer-epoxy-dimer
CCCCCCCCC(CCCCCCCCC(=O)OCCCOc1ccc(cc1)C(C)(C)c2ccc(OCCCOC(=O)CCCCCCCCC(CCCCCCCC)C(CC\C=C\CCCCC)CCCCCCCC(=O)O)cc2)C(CC\C=C\CCCCC)CCCCCCCC(O)=O
epoxy-dimer-epoxy
CC(C)(c2ccc(OCC1CO1)cc2)c3ccc(cc3)OCCCOC(=O)CCCCCCCCC(CCCCCCCC)C(CC/C=C\CCCCC)CCCCCCCC(=O)OCCCOc4ccc(cc4)C(C)(C)c6ccc(OCC5CO5)cc6
Constituent 1
Study design
Batch equilibrium or other method
- Details on test conditions:
- See attached QMRF anf QPRF
- Computational methods:
- See attached QMRF anf QPRF
Results and discussion
Adsorption coefficientopen allclose all
- Type:
- log Koc
- Value:
- 21.262
- Remarks on result:
- other: Kow method (dimer-epoxy-dimer)
- Type:
- log Koc
- Value:
- 19.728
- Remarks on result:
- other: MCI method (dimer-epoxy-dimer)
- Type:
- log Koc
- Value:
- 14.37
- Remarks on result:
- other: Kow method (epoxy-dimer-epoxy)
- Type:
- log Koc
- Value:
- 17.288
- Remarks on result:
- other: MCI method (epoxy-dimer-epoxy)
Any other information on results incl. tables
Applicant's summary and conclusion
- Conclusions:
- QSAR estimation using the KOCWIN v2.00 of the EPISUITE 4.0 indicate that the log Koc of 4,4'-Isopropylidenediphenol, oligomeric reaction products with 1-chloro-2,3-epoxypropane, reaction products with fatty acids, C18-unsatd., dimers is 21.262 L/kg using the Kow method.
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