Registration Dossier
Registration Dossier
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EC number: 911-296-4 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- According to chapter R.7a of the ECHA Guidance on information requirements and chemical safety assessment (version 2.0, November 2014), as the test substance is manufactured at more than 10 and less than 100 tons a year and as the test substance is not a surfactant, the Koc should be calculated as a first step. In addition, the two major components of the test substance fall in the applicability domain of the QSAR as described below, with molecular weight values of 240.39 and 254.42:
The minimum and maximum values for molecular weight are the following:
Training Set Molecular Weights:
Minimum MW: 32.04
Maximum MW: 665.02
Average MW: 224.4
Validation Molecular Weights:
Minimum MW: 73.14
Maximum MW: 504.12
Average MW: 277.8
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that log Koc estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient or correction factor was developed. These points should be taken into consideration when interpreting model results. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The Koc values were determined by using a QSAR (KOCWIN v2.00 EPI SUITE U.S. Environmental Protection Agency) recommended by ECHA.
- Key result
- Type:
- log Koc
- Value:
- 3.63 dimensionless
- Remarks on result:
- other: Dodecyl acrylate
- Key result
- Type:
- log Koc
- Value:
- 3.89 dimensionless
- Remarks on result:
- other: Tridecyl acrylate
- Type:
- log Koc
- Value:
- 4.45 dimensionless
- Remarks on result:
- other: Calculated from log Kow = 6.5
- Validity criteria fulfilled:
- not applicable
- Remarks:
- QSAR
- Executive summary:
The adsorption/desorption coefficients of the two main components of the test substance were estimated by using the QSAR model KOCWIN v2.00 via the MCI method and the log Kow method. The user-entered value for the log Kow method was of 6.5 for both constituents.
The log Koc values obtained were:
Dodecyl acrylate: 3.63 (MCI method), 4.45 (log Kow method)
Tridecyl acrylate: 3.89 (MCI method), 4.45 (log Kow method)
The Koc values obtained were:
Dodecyl acrylate: 4304 L/kg (MCI method), 2.85e+004 (log Kow method)
Tridecyl acrylate: 7843 L/kg (MCI method), 2.85e+004 (log Kow method)
Reference
Description of key information
The adsorption/desorption coefficients for the two main components of Reaction mass of dodecyl acrylate and tridecyl acrylate were estimated using the recommended QSAR model KOCWIN v2.00 via the MCI method and from experimental log Kow values resulting from a study conducted according to the OECD Test Guideline 117. In this partition coefficient study, all identified fractions of the test item had log Kow values greater than 6.5.
The log Koc values obtained were:
Dodecyl acrylate: 3.63 (MCI method), 4.45 (log Kow method)
Tridecyl acrylate: 3.89 (MCI method), 4.45 (log Kow method)
The Koc values obtained were:
Dodecyl acrylate: 4304 L/kg (MCI method), 2.85e+004 (log Kow method)
Tridecyl acrylate: 7843 L/kg (MCI method), 2.85e+004 (log Kow method)
According to the EPI SUITE documentation (U.S. Environmental Protection Agency, 2000), the MCI method is "somewhat more accurate than the log Kow methodology, although both methods yield good results." The documentation reports values of r2, standard deviation and average deviation of 0.916, 0.330 and 0.263 for the MCI method, respectively, versus 0.86, 0.429 and 0.321 for the Log Kow methodology. The training datasets include a total of 516 compounds for the estimation of these correlations. For these reasons, the MCI method is preferred by the registrant as a more accurate predictor of Koc values.
Among the two components, the highest log value of adsorption/desorption calculated via the MCI method (3.89) was used for chemical safety assessment (CSA). This value is considered as a worst-case value, as an increase of the adsorption/desorption coefficient leads to a significant increase of Predicted Environmental Concentration in sediments and soil.
Key value for chemical safety assessment
- Koc at 20 °C:
- 7 843
Additional information
[LogKoc: 3.89]
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