Registration Dossier
Registration Dossier
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EC number: 479-390-3 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Principles of method if other than guideline:
- PrologP version 6.0 (module in PALLAS version 3.0), an expert system for the calculation of logPow using the Rekker method.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.933
- Remarks on result:
- other: estimated by calculation. Temperature and pH not specified.
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.03
- Remarks on result:
- not measured/tested
- Remarks:
- estimated by calculation. Temperature and pH not specified.
- Conclusions:
- The calculated value of the partition coefficient is -0.03.
- Executive summary:
The partition coefficient could not be determined by experimental methods, as the test item is an acid chloride and therefore reacts rapidly with both water and n-octanol. Instead, the partition constant was calculated from the structural formula using the PrologP version 6.0 software (module in PALLAS v 3.0; Rekker method). According to this method, the calculated value of the partition coefficient is -0.03.
Reference
Description of key information
Key study. Accepted calculation method (PrologP version 6.0 software, module in PALLAS v 3.0; Rekker method). The test item has a log Pow of -0.03.
Supporting study. Accepted calculation method (EPI-Suite v4.11 calculation, KOWWIN v1.68). The calculated partition coefficient for the test item is -0.23.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -0.03
Additional information
The partition coefficient could not be determined by experimental methods, as the test substance is an acid chloride and therefore reacts rapidly with both water and n-octanol. Instead, the partition constant was calculated from the structural formula using the PrologP version 6.0 software (module in PALLAS v 3.0; Rekker method). According to this method, the calculated value of the partition coefficient is -0.03.
Supporting study. EPI Suite v4.11 (KOWWIN v1.68) was used to determine an estimated value of the partition coefficient for the test item. The value obtained is -0.23.
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