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EC number: 212-454-9
CAS number: 818-61-1
Estimate from MCI:
KOCWIN Program (v2.00) Results:
SMILES : O=C(OCCO)C=C
CHEM : 2-Propenoic acid,
MOL FOR: C5 H8 O3
MOL WT : 116.12
Koc Estimate from MCI
First Order Molecular Connectivity Index
Non-Corrected Log Koc (0.5213 MCI + 0.60)
1 Aliphatic Alcohol (-C-OH)
1 Ester (-C-CO-O-C-) or (HCO-O-C)
Corrected Log Koc
Over Correction Adjustment to Lower Limit Log Koc
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 within range (116.12 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.
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.
of estimation domain (molecular weight, fragments, correction factors):
Training set: Molecular weights
Assessment of molecular weight
Molecular weight within range of training and validation set
Training set: Log Kow
Assessment of log Kow
Log Kow within range of training and validation set
D. MCI & Log Kow Correction Factors for 447 Compound Training Set
Correction Factor Descriptor
Coefficient for Molecular Connectivity Index (MCI) Regression Methodology
Coefficient for log Kow Regression Methodology
No. of instancesof each bondfound for thecurrent substance
(number of compounds
(max per structure)
Aliphatic Alcohol (-C-OH)
Ester (-C-CO-O-C-) or (HCO-O-C)
up to twice per structure, regardless of number of occurrences.
For 2-hydroxyethyl acrylate the Koc value
was calculated to be 1L /kg (log Koc = -0.03) when based on the MCI
method (BASF, 2015). Based on a log Koc of <3 adsorption
to solid soil phase is not expected.
13 of Regulation (EC) No 1907/2006, it is laid down that information on
intrinsic properties of substances may be generated by means other than
tests, provided that the conditions set out in Annex XI (of the same
Regulation) are met.
Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if
(1) the scientific validity of the (Q)SAR model has been established,
(2) the substance falls within the applicability domain of the (Q)SAR
model, (3) the results are adequate for the purpose of classification
and labeling and/or risk assessment and (4) adequate and reliable
documentation of the applied method is provided.
assessment of 2-hydroxyethyl
results were used for adsorption / desorption.The
criteria listed in Annex XI of Regulation (EC) No 1907/2006 are
considered to be adequately fulfilled and therefore the endpoint(s)
sufficiently covered and suitable for risk assessment.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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