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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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:
2010
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

Constituent 1
Chemical structure
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

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.