Registration Dossier
Registration Dossier
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EC number: 202-013-9 | CAS number: 90-72-2
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption
- Remarks:
- other: The validated QSAR model was part of OECD (Q)SAR Toolbox
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The validated QSAR model was part of OECD (Q)SAR Toolbox.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 010
- Report date:
- 2010
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Parameter estimation by QSAR, using the molecular connectivity index (MCI) module within KOCWIN v2.00, a QSAR model within Estimation Programs Interface Suite™ for Microsoft® Windows, v4.0, from the United States Environmental Protection Agency (EPA), a validated QSAR program which is part of the OECD (Q)SAR Toolbox.
Test material
- Reference substance name:
- 2,4,6-tris(dimethylaminomethyl)phenol
- EC Number:
- 202-013-9
- EC Name:
- 2,4,6-tris(dimethylaminomethyl)phenol
- Cas Number:
- 90-72-2
- Molecular formula:
- C15H27N3O
- IUPAC Name:
- 2,4,6-tris[(dimethylamino)methyl]phenol
Constituent 1
Results and discussion
Adsorption coefficient
- Type:
- Koc
- Value:
- 20.98 L/kg
Any other information on results incl. tables
KOCWIN Program (v2.00) Results:
==============================
SMILES : Oc(c(cc(c1)CN(C)C)CN(C)C)c1CN(C)C
CHEM : Phenol, 2,4,6-tris (dimethylamino)methyl -
MOL FOR: C15 H27 N3 O1
MOL WT : 265.40
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 8.791
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.1823
Fragment Correction(s):
9 Nitrogen to Carbon (aliphatic) (-N-C).. : -1.9146
1 Aromatic Hydroxy (aromatic-OH) ....... : -0.0966
Corrected Log Koc .................................. : 3.1712
Estimated Koc: 1483 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 0.77
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.3510
Fragment Correction(s):
9 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.1961
1 Aromatic Hydroxy (aromatic-OH) ....... : 0.1668
Corrected Log Koc .................................. : 1.3218
Estimated Koc: 20.98 L/kg
Applicant's summary and conclusion
- Conclusions:
- Substance has an estimated KOC of 20.98 L/kg using the program KOCWIN v 2.0. Adsorption to solids will be limited.
- Executive summary:
Substance has an estimated KOC of 20.98 L/kg using the program KOCWIN v 2.0. Adsorption to solids will be limited.
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