Registration Dossier

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

Reference
Name:
Unnamed
Type:
Constituent
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.