Registration Dossier
Registration Dossier
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EC number: 201-066-5 | CAS number: 77-89-4
Adsorption / desorption
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:
- 2 009
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
- 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
- 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.
Constituent 1
Constituent 2
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.
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