Registration Dossier
Registration Dossier
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EC number: 277-955-7 | CAS number: 74664-50-9
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- other: read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- weight of evidence
- Study period:
- 2014-2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study
- Remarks:
- The complete read across justification is detailed in section 13. Source study has reliability 1.
- Qualifier:
- according to guideline
- Guideline:
- other: OECD Guideline 105 (Water solubility)
- Principles of method if other than guideline:
- Based on the differences in solubility of test item in water and in n-octanol, the log Pow determination corresponding to the OECD guideline 107 (shake flask method) is not feasible.
As test item cannot be chromatographed under the prescribed conditions, the HPLC-method (OECD guideline 117) is also not feasible.
Accordingly, log Pow can only be estimated from single solubilities of test item in water and in n-octanol. - GLP compliance:
- yes
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- photometric method
- Type:
- log Pow
- Partition coefficient:
- -5.3
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: pH value of water solubility
- Conclusions:
- Partition coefficient of test substance was estimated to be log Pow= -5.3 at 20 °C and pH 7.
- Executive summary:
Method
Estimation of partition coefficient by individual solubilities of test item in water and in n-octanol.
Results
log Pow = -5.3 at 20 °C and pH 7.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method A.8
- Principles of method if other than guideline:
- No available information on the method used.
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- not specified
- Type:
- log Pow
- Partition coefficient:
- ca. -3
- Remarks on result:
- other: no data on pH and T
- Conclusions:
- logPow = -3
- Executive summary:
Method
The test has been conducted according to EU method A.8. No other information on method is available.
Available information derives from a migrated NONS file, as per Article 25(3) request, and permission to refer is granted by ECHA.
Results
logPow = -3.
Referenceopen allclose all
The n-octanol solubility of test item at T = 20.0 ± 0.5 °C is 0.68 ± 0.13 mg/l.
Estimation of log Pow
With a water solubility of 136 g/l (see GLP-study no.14L00319 from BASF referred to section 4.8) and a solubility of 0.68 mg/l in n-octanol, the log Pow can be estimated from single solubilities as:
Pow = C(n-octanol) / C(water) = 0.68 mg/l / 136000 mg/l= 5E-6
log Pow = -5.3
No other available information.
Description of key information
Negative: high affinity for the water phase.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -3
- at the temperature of:
- 20 °C
Additional information
No data on test substance itself was available. A weight of evidence approach was adopted, using Similar Substance 01 and 02 as read across substances. In particular, Similar Substance 01 is an isomer of test substance, differing only for the position of one functional group on an aromatic ring; Similar Substance 02 has structural similarity with test susbtance. A detailed justification of the read across process is attached in section 13.
Based on migrated information from NONS file, as per Article 25(3) request, Similar Substance 01 has log Pow = -3. Permission to refer is granted by ECHA.
As for Similar Substance 02, individual solubility in water and n-octanol was used to estimate the partition coefficient, leading to a log Pow = -5.3.
Overall, based on available data, partition coefficient of test item is expected to be negative, reasonably close to the experimental value of -3.
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