Registration Dossier
Registration Dossier
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EC number: 817-668-1 | CAS number: 667899-24-3
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Data estimated by KOWWIN v1.68 (EPIWEB v 4.11) followed by calculation to determine weighted mean. KOWWIN v2.00 uses a valid estimation method; the test substance was found to fall within the applicability domain of this method.
- Justification for type of information:
- See below under 'Overall remarks, attachments' for applicability domain
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the substance is a UVCB with different constituents, the Kow values were first calculated for the individual components using the KOWWIN v1.68 program, followed by calculation of weighted average using the mole fractions of all the individual components.
- Type of method:
- other: estimation through mole fraction method
- Key result
- Type:
- log Pow
- Partition coefficient:
- 12.04
- Remarks on result:
- other: QSAR estimated data
- Conclusions:
- The estimated log Kow for the substance using KOWWIN v1.68 (EPIWEB v4.11) was determined to be 12.04.
- Executive summary:
The partition coefficient (log Kow) was estimated using the KOWWIN v1.68 program (EPIWEB v4.11). Since the substance is a UVCB with different constituents, the Kow values were first calculated for the individual components using the KOWWIN v1.68 program, followed by calculation of weighted average using the mole fractions of all the individual components. The estimated log Kow for the substance was determined to be 12.04 (US EPA, 2017).
Reference
| Components | Mass fraction (mi) | Molecular weight (Mi, g/mol) | mi/Mi | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | Log Kow (KOWWIN v1.68) |
Log Kow * xi |
| Constituent 1 | 0.0530 | 641.0000 | 0.000083 | 0.059751 | 12.34 | 0.737328 |
| Constituent 2 | 0.1110 | 627.0000 | 0.000177 | 0.127933 | 11.92 | 1.524964 |
| Constituent 3 | 0.0830 | 613.0000 | 0.000135 | 0.097847 | 11.51 | 1.126214 |
| Constituent 4 | 0.1290 | 641.0000 | 0.000201 | 0.145432 | 12.41 | 1.804810 |
| Constituent 5 | 0.1900 | 627.0000 | 0.000303 | 0.218985 | 12.00 | 2.627818 |
| Constituent 6 | 0.0910 | 613.00 | 0.000148 | 0.107278 | 11.58 | 1.242274 |
| Constituent 7 | 0.1080 | 641.00 | 0.000168 | 0.121757 | 12.49 | 1.520744 |
| Constituent 8 | 0.1050 | 627.00 | 0.000167 | 0.121018 | 12.07 | 1.460686 |
| ∑ | 0.8700 | 0.001384 | 12.04 |
Description of key information
The partition coefficient was determined by estimation through KOWWIN v1.68 (EPIWEB v4.11) program.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 12.04
- at the temperature of:
- 20 °C
Additional information
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