Registration Dossier

Administrative data

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Endpoint was generated by using EPI Suite TM (v.4.10), KOCWIN (v. 2.0) Program according to ECHA Guidance (Chapter R.7a, section R.7.1.5)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2012

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: ECHA, Guidance on information requirements and chemical safety assessment, R. 7a, section R.7.1.15 Adsorption/desorption
Principles of method if other than guideline:
Method: EPI Suite TM (v. 4.10), KOCWIN Program (v. 2.0)
KOCWIN (v. 2.0): formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log KOW.
GLP compliance:
no
Type of method:
other: MCI Method and Kow Method
Media:
soil

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
other: crystal
Details on test material:
Substance name: 2-benzyl-2-dimethylamino-4-morpholinobutyrophenone
SMILES notation: CCC(Cc1ccccc1)(N(C)C)C(=O)c1ccc(cc1)N1CCOCC1
CAS number: 119313-12-1
Molecular formula: C23H30N2O2
Molecular weight: 366.5

Results and discussion

Adsorption coefficientopen allclose all
Type:
log Koc
Value:
3.824
Remarks on result:
other: MCI Method
Type:
log Koc
Value:
3.389
Remarks on result:
other: Kow Method

Applicant's summary and conclusion

Conclusions:
USing the KOCWIN (v. 2.0) Program the log Koc was determined to be 3.824 (MCI Method) or 3.389 (Kow Method).
For derivation PNEC sediment and PNEC soil the equilibrium partitioning method (EPM) were used with an average value of Koc from MCI and KOW Method of 4554 L/kg.