Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: screening
Type of information:
(Q)SAR
Adequacy of study:
other information
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Data source

Reference
Reference Type:
other: QSAR-tool
Title:
Estimation Program Interface EPI Suite (TM) v4.11: KOCWIN Program (v2.00)
Author:
United States Environmental Protection Agency, Washington, DC, USA.
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Materials and methods

Principles of method if other than guideline:
KOCWIN estimates Koc using the Molecular Connectivity Index (MCI). Fragment corrections are applied the estimation method.
GLP compliance:
no

Results and discussion

Adsorption coefficientopen allclose all
Type:
Koc
Value:
2 644 L/kg
Remarks on result:
other: MCI estimated Koc
Type:
Koc
Value:
60 500 L/kg
Remarks on result:
other: estimated Koc from log Kow

Any other information on results incl. tables

KOCWIN Program (v2.00) Results:

==============================

SMILES : CCCCCCCCCCCL

CHEM  :

MOL FOR: C10 H21 CL1

MOL WT : 176.73

--------------------------- KOCWIN v2.00 Results ---------------------------

 

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 5.414

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.4222

Fragment Correction(s) --> NONE                     :  ---

Corrected Log Koc .................................. : 3.4222

 

Estimated Koc: 2644 L/kg  <===========

 

Koc Estimate from Log Kow:

-------------------------

Log Kow (Kowwin estimate) ......................... : 5.51

Non-Corrected Log Koc (0.8679 logKow - 0.0004) ..... : 4.7817

Fragment Correction(s) --> NONE                     :  ---

Corrected Log Koc .................................. : 4.7817

 

Estimated Koc: 6.05e+004 L/kg  <===========

Applicant's summary and conclusion