Registration Dossier

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

Reference
Name:
Unnamed
Type:
Constituent

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.