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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Endpoint:
adsorption / desorption, other
Remarks:
modeled with QSAR
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 adequate and reliable documentation / justification
Justification for type of information:
KOCWIN™: Formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log KOW. Supporting information attached.

Data source

Reference
Reference Type:
other: output from a validated QSAR model that is part of the OECD (Q)SAR Toolbox.
Title:
Unnamed
Year:
2009

Materials and methods

Test guideline
Qualifier:
no guideline required
Principles of method if other than guideline:
QSAR
GLP compliance:
no
Type of method:
other: Molecular Connectivity Index

Test material

Constituent 1
Chemical structure
Reference substance name:
Triethyl O-acetylcitrate
EC Number:
201-066-5
EC Name:
Triethyl O-acetylcitrate
Cas Number:
77-89-4
Molecular formula:
C14H22O8
IUPAC Name:
triethyl 2-acetoxypropane-1,2,3-tricarboxylate
Constituent 2
Reference substance name:
Acetyl triethyl citrate
IUPAC Name:
Acetyl triethyl citrate
Test material form:
other: liquid
Details on test material:
Acetyl triethyl Citrate, Citroflex A-2. no purity data.

Study design

Batch equilibrium or other method

Computational methods:
KOCWIN Program (v 2.00) results:
======================================
SMILES: O=C(OC(C(=O)OCC) (CC(=O)OCC)CC(=O)OCC)C
CHEM: Acetyl triethyl citrate
MOL FOR: C14 H22 O8
MOL WT: 318.33
-----------------------------------------------------------KOCWIN v2.00 Results---------------------------------------------------------------------

KOC Estimate from MCI:
----------------------------------------------
First Order Molecular Connectivity Index . . . . . . . . . . . . 10.307
Non-Corrected Log Koc (0.5213 MCI + 0.60). . . . . . . . . . 5.9728
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) . . . -2.5939
Corrected Log Koc . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3.3789

Estimated Koc: 2393 L/kg <===================

Results and discussion

Adsorption coefficient
Key result
Type:
log Koc
Value:
3.379
Remarks on result:
other: QSAR result

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Conclusions:
Acetyl Triethyl Citrate was found to have log Koc of 3.3789 in a validated QSAR model.
Executive summary:

Acetyl Triethyl Citrate was found to have log Koc of 3.3789 in a validated QSAR model.