Registration Dossier
Registration Dossier
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EC number: 404-360-3 | CAS number: 119313-12-1 CG 25-369; IRGACURE 369; TK 11-319
Adsorption / desorption
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 substance name:
- 2-benzyl-2-dimethylamino-4'-morpholinobutyrophenone
- EC Number:
- 404-360-3
- EC Name:
- 2-benzyl-2-dimethylamino-4'-morpholinobutyrophenone
- Cas Number:
- 119313-12-1
- Molecular formula:
- C23H30N2O2
- IUPAC Name:
- 2-benzyl-2-(dimethylamino)-1-[4-(morpholin-4-yl)phenyl]butan-1-one
- Details on test material:
- Smiles CN(C)C(Cc1ccccc1)(CC)C(=O)c2ccc(cc2)N3CCOCC3
Constituent 1
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
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