Registration Dossier

Administrative data

Endpoint:
adsorption / desorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Based on reliable partition coefficient study data and structural activity. The estimation of Koc from structure and in relation to the Kow is a well established method for non-surface active substances.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: PC KowWIN v.1.66
Title:
Kow estimation of Genocure BDMM
Author:
EPI Suite, US EPA
Bibliographic source:
Syracuse Research Corporation (SRC)
Report Date:
1991

Materials and methods

Principles of method if other than guideline:
EPISuite modelling, PcKoc
GLP compliance:
no
Remarks:
Not applicable
Type of method:
other: QSAR

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
Smiles CN(C)C(Cc1ccccc1)(CC)C(=O)c2ccc(cc2)N3CCOCC3

Results and discussion

Adsorption coefficientopen allclose all
Type:
Koc
Value:
4 571
Type:
log Koc
Value:
3.66

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Conclusions:
Adsorption coefficient estimated Log Koc 3.66 which ties in with Log Pow ca 3.
Executive summary:

This study was not performed as part of the original registration (Notification under 6th Amendment), but estimates by established modelling methods are considered sufficient to provide adequate information for risk assessment purposes. It must also be noted that exposure to the environment of the substance is unlikely as the substance will quickly breakdown in light and will lose its identity in waste water treatment processes.

Koc (estimated): 4.12e+003 SMILES : CCC(Cc1ccccc1)(C(=O)c3ccc(N2CCC(O)CC2)cc3)N(C)C CHEM : MOL FOR: C24 H32 N2 O2 MOL WT : 380.53

--------------------------- PCKOCWIN v1.66 Results ---------------------------

First Order Molecular Connectivity Index ........... : 13.458 Non-Corrected Log Koc .............................. : 7.7794 Fragment Correction(s): * Nitrogen to non-fused aromatic ring ... : -0.7770 5 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.6210 1 Ketone (-C-CO-C-) ................... : -1.2477 1 Aliphatic Alcohol (-C-OH) ........... : -1.5193

Corrected Log Koc .................................. : 3.6144 Estimated Koc: 4115