Registration Dossier
Registration Dossier
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EC number: 220-482-8 | CAS number: 2781-11-5
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because the substance has a low octanol water partition coefficient and the adsorption potential of this substance is related to this parameter
- Justification for type of information:
- JUSTIFICATION FOR DATA WAIVING
According to Section 9.3.1., Column 2, first indent of Annex VIII of REACH, an experimental study does not need to be conducted as the substance can be expected to have a low potential for adsorption. Based on the physicochemical properties, the substance has a low octanol water partition coefficient (lower than 3, namely -1.9381), and as the substance is not surface active and not ionisable at environmental pH (pH 4-9), the adsorptive properties of the substance are solely driven by lipophilicity. - Reason / purpose for cross-reference:
- data waiving: supporting information
- Remarks:
- Log Kow
- Reason / purpose for cross-reference:
- data waiving: supporting information
- Remarks:
- Surface tension
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2022
- 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:
- 1. SOFTWARE
Individual model KOCWIN included in the Estimation Programs Interface (EPI) Suite.
2. MODEL (incl. version number)
KOCWIN v2.00 included in EPISuite v 4.11, ©2000 - 2012
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The SMILES notation for the substance was used in the model O=P(OCC)(OCC)CN(CCO)CCO as well as the experimental value of log Kow of -0.72, obtained from the QSAR (KOCWIN v2.00) database.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Explanation of how the model fulfils the OECD principles for (Q)SAR model validation included within the attached QPRF document.
5. APPLICABILITY DOMAIN
Assessment of whether the substance is within the applicability domain is documented within the attached QPRF document.
6. ADEQUACY OF THE RESULT
Explanation of how the prediction fits the purpose of classification and labelling and/or risk assessment is documented within the attached QPRF document. - Guideline:
- other: REACH guidance on QSARs R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- - Software tool(s) used including version: The Estimation Program Interface (EPI) Suite v4.11. The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC). © 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM. Published online in November 2012.
- Model(s) used: KOCWIN v2.00 for estimating the soil adsorption coefficient (Koc)
- Model description: see field 'Attached justification'.
- Justification of QSAR prediction: see field 'Attached justification'. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- - SMILES: O=P(OCC)(OCC)CN(CCO)CCO
- Molecular weight: 255.25 g/mol - Computational methods:
- Software: Individual model KOCWIN included in the Estimation Programs Interface (EPI) Suite.
Model: KOCWIN v2.00 included in EPISuite v 4.11, ©2000 - 2012
The SMILES notation for the substance was entered into the model as well as the experimental value of log KOW of -0.72 for the substance from the KOCWIN v2.00 database and the model run. - Type:
- Koc
- Value:
- 10 L/kg
- Remarks on result:
- other: MCI method
- Type:
- log Koc
- Value:
- 1
- Remarks on result:
- other: MCI method
- Key result
- Type:
- log Koc
- Value:
- -0.258
- Remarks on result:
- other: Log Kow method, using experimental log Kow value of -0.72 obtained from the QSAR (KOCWIN v2.00) database.
- Key result
- Type:
- Koc
- Value:
- 0.552 L/kg
- Remarks on result:
- other: Log Kow method, using experimental log Kow value of -0.72 obtained from the QSAR (KOCWIN v2.00) database.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The predicted values are suitable for purpose considering the approach for regulatory interpretation.
The QSAR determination revealed a logarithmic organic carbon-water partition coefficient of -0.2581 of the test substance, and Koc value of 0.552 L/kg. - Executive summary:
The assessment indicates that the prediction is suitable for the regulatory conclusion to fulfil the REACH data requirement for the soil adsorption/desorption coefficient.
The QSAR determination revealed a logarithmic organic carbon-water partition coefficient of -0.2581 of the test substance, and Koc value of 0.552 L/kg.
Referenceopen allclose all
Table: Estimated absorption coefficients of substance.
Estimated log10Koc | |
MCI method | log Kow method* |
1.0000 (10.0) | -0.2581 (0.552) |
*Using experimental log Kow value of -0.72, obtained from the QSAR (KOCWIN v2.00) database
(values in parenthesis are the KOC in L/kg)
Description of key information
According to Section 9.3.1., Column 2, first indent of Annex VIII of REACH, an experimental study does not need to be conducted as the substance can be expected to have a low potential for adsorption. Based on the physicochemical properties, the substance has a low octanol water partition coefficient (lower than 3, namely -1.9381), and as the substance is not surface active and not ionisable at environmental pH (pH 4-9), the adsorptive properties of the substance are solely driven by lipophilicity.
However, an adaptation according to Annex XI point 1.3 of REACH - Qualitative or Quantitative structure-activity relationship ((Q)SAR) - was also provided as key information. The adsorption coefficient Koc of the substance is estimated at 0.552 L/kg (log Koc = -0.2581) according to a QSAR prediction (KocWin v2.00 - Log Kow method). This results indicates that the substance is very high mobile in soils (according to P.J. McCall et al., 1981).
Key value for chemical safety assessment
- Koc at 20 °C:
- 0.552
Additional information
Reference: McCall P.J., Laskowski D.A., Swann R.L., and Dishburger H.J., (1981), “Measurement of sorption coefficients of organic chemicals and their use, in environmental fate analysis”, in Test Protocols for Environmental Fate and Movement of Toxicants. Proceedings of AOAC Symposium, AOAC, Washington DC.
Mobility classification scheme:
| Range of Koc | Mobility class |
| 0 - 50 | Very high |
| 50 - 150 | High |
| 150 - 500 | Medium |
| 500 - 2000 | Low |
| 2000 - 5000 | Slightly |
| > 5000 | Immobile |
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