Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
key study
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
Justification for type of information:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA).
Principles of method if other than guideline:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
GLP compliance:
no
Specific details on test material used for the study:
QSAR modeling was conducted using the SMILES notation for the principal constituent of substance, with user-entered values for partition coefficient (log Kow = 6.20) and water solubility (252.2 mg/L, the upper end of the solubility range reported from a laboratory study).
Key result
Type:
Koc
Value:
2 514 L/kg
Remarks on result:
other: Estimation from log Kow method
Key result
Type:
log Koc
Value:
3.404
Remarks on result:
other: Estimation from log Kow method
Type:
Koc
Value:
10 000 000 000 L/kg
Remarks on result:
other: Molecular Connectivity Index value
Type:
log Koc
Value:
10.14
Remarks on result:
other: Molecular Connectivity Index value

MOL FOR: C50 H84 O8

MOL WT : 813.22

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

 

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 28.333

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 15.3698

Fragment Correction(s):

2  Aliphatic Alcohol (-C-OH) ........... : -2.6358

2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939

Corrected Log Koc .................................. : 10.1400

 

Estimated Koc: 1e+010 L/kg  <===========

 

Koc Estimate from Log Kow:

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

Log Kow (User entered  ) ......................... : 6.20

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.3545

Fragment Correction(s):

2  Aliphatic Alcohol (-C-OH) ........... : -0.8229

2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312

Corrected Log Koc .................................. : 3.4004

 

Estimated Koc: 2514 L/kg  <===========

 

 

Validity criteria fulfilled:
not applicable

Description of key information

The key study was an estimation of the adsorption coefficient for the most abundant component of the UVCB substance, by KOCWIN v2.00, a model contained within EPI Suite v4.1. EPI Suite is a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA) and is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.

Key value for chemical safety assessment

Koc at 20 °C:
2 514

Additional information

[LogKoc: 3.4004]