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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Diss Factsheets

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:
2012

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

Constituent 1
Chemical structure
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

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

(dimer-epoxy-dimer) Soil Adsorption Coefficient (KOCWIN v2.00): Koc : 1E+010 L/kg (MCI method) Log Koc: 21.262 (MCI method) Koc : 5.349E+019 L/kg (Kow method) Log Koc: 19.728 (Kow method) (epoxy-dimer-epoxy) Soil Adsorption Coefficient (KOCWIN v2.00): Koc : 1E+010 L/kg (MCI method) Log Koc: 17.288 (MCI method) Koc : 2.346E+014 L/kg (Kow method) Log Koc: 14.370 (Kow method)

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.