Registration Dossier
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EC number: 411-540-5 | CAS number: 130201-57-9 REACTIVE RED SR 6947; ROUGE REACTIF SR 6947
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 11.09.1990 to 16.07.1991
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- GLP compliance:
- yes
- Remarks:
- Swiss GLP
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Name: FAT 40406/A
Purity: 89.3 % - Analytical method:
- photometric method
- Type:
- log Pow
- Partition coefficient:
- -10.6
- Remarks on result:
- other: Calculated value
- Details on results:
- The preliminary experiment gave the following concentrations: octanol ≤6E-9 mol/L and water 4.3E-4 mol/L, yielding a log P <-4.8. This value showed that the expected Pow lies outside the range of the flask shaking method and must be estimated by the calculation method.
- Conclusions:
- The calculated partition coefficient of FAT 40406/A between n-octanol and aqueous phase is -10.6 (log Pow).
- Executive summary:
The partition coefficient of FAT 40406/A was assessed in a GLP-study conducted according to OECD Guidelines 107, 117 and EU Method A.8. Flask method was used to determine the solubility of the test substance in n-octanol. The partition coefficent n-octanol/water of FAT 40406/A at 25 °C was calculated from the individual solubility in water and n-octanol, which was estimated to be -10.6 (log Pow).
Reference
- Calculation Method: Computer program CLOGP Release 3.42. Medicinal Chemistry Project Pomona College, Claremont, Calif. 91711
- Special structural features which have been considered in the calculations (dissociation, charges, H-bonds, tautomers): Four negatively charged SO3- groups
- Particularities of fragments chosen: As calculated by CLOGP 3.4 minus four formal charge contributions (-3 each)
log Pow = -10.6 (calculated)
Description of key information
The calculated partition coefficient of Reactive Red 245 between n-octanol and aqueous phase is -10.6 (log Pow).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -10.6
- at the temperature of:
- 20 °C
Additional information
The partition coefficient of Reactive Red 245 was assessed in a GLP-study conducted according to OECD Guidelines 107 as well as 117 and EU Method A.8. Flask method was used to determine the solubility of the test substance in n-octanol. The partition coefficent n-octanol/water of FAT 40406/A at 25 °C was calculated from the individual solubility in water and n-octanol, which was estimated to be -10.6 (log Pow).
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