Registration Dossier

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.

Categories Display