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EC number: 812-702-1
CAS number: 914918-26-6
Koc Estimate from MCI:
First Order Molecular Connectivity Index
Non-Corrected Log Koc (0.5213 MCI + 0.60)
2 Ester (-C-CO-O-C-) or (HCO-O-C)
2 Misc (C=O) Group (aliphatic attach)
Corrected Log Koc
QPRF: KOCWIN v2.00 (MCI methodology) (18 Nov. 2013)
See “Test material identity”
Date of QPRF
See “Data Source (Reference)”
QPRF author and contact details
Endpoint(OECD Principle 1)
Adsorption to solid phase of soils etc.
Organic carbon normalised adsorption coefficient (Koc)
Algorithm(OECD Principle 2)
Model or submodel name
Reference to QMRF
QMRF: Estimation of Soil Adsorption Coefficient using KOCWIN v2.00 (EPI Suite v4.11): MCI methodology
Predicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number or SMILES
- MCI (first order molecular connectivity index)
- Correction factors
Applicability domain(OECD principle 3)
1) Molecular weight(range of test data set: 32.04 to 665.02 g/mol; On-Line KOCWIN User’s Guide, Ch. 6.2.4 Domain)
Substance is not within range (848.82 g/mol)
2) Correction factors: Number of instances of the identified correction factor does not exceed the maximum number as listed in Appendix D (On-Line KOCWIN User’s Guide)
The uncertainty of the prediction(OECD principle 4)
Statistical accuracy for training dataset:
n = 516, r² = 0.916, std. dev. = 0.330, average dev.= 0.263
The chemical mechanisms according to the model underpinning the predicted result(OECD principle 5)
Adsorption is caused by temporary (reversible) or permanent bonding between the substance and a surface (e.g. due to van der Waals interactions, hydrogen bonding to hydroxyl groups, ionic interactions, covalent bonding, etc.). The organic carbon normalized adsorption coefficient (Koc) is the ratio of a substance concentration sorbed in the organic matter component of soil or sediment to that in the aqueous phase at equilibrium.
MCI methodology: The first-order molecular connectivity index is a measure to describe a variety of properties of chemicals. According to Sabljic (1984; cited in Meylan et al., 1992), the soil sorption potential is highly correlated with the first order MCI. Therefore, it has been used to derive the adsorption coefficient.
- US EPA (2012). On-Line KOCWIN User’s Guide.
- Meylan, W., P.H. Howard and R.S. Boethling. 1992. Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
Assessment of estimation domain (molecular weight, fragments, correction factors):
Training set: Molecular weights
Assessment of molecular weight
Molecular weight not within range of training set
Appendix D. MCI Correction Factors for 447 Compound Training Set
Correction Factor Descriptor
Coefficient for Molecular Connectivity Index (MCI) Regression Methodology
No. of instances
of each bond
found for the
(number of compounds
(max. per structure)
Ester (-C-CO-O-C-) or (HCO-O-C)
Misc (C=O) Group (aliphatic attach).
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