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EC number: 943-289-7 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
logKow = - 4.0319
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -4.032
- at the temperature of:
- 20 °C
Additional information
Direct Blue 080:1 is a multiconstituent substance composed by the acidic and the sodium salt forms of the same structure (58.44 % and 13.55 % of the substance respectively).
Partition coefficient was determined by OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method. The test was performed on the sodium salt of the Direct Blue 080:1 and the partition coefficient results to be – 4.0319. Moreover, EPI Suite v4.10 has been used in order to compare the two structures. The two results, derived from estimation of partition coefficient by means of KOWWIN v1.68 estimate, are -3.28 for the sodium salt and 0.88 for the acidic form.
The smile notations used for the estimations are:
Sodium salt
O=S(=O)(O[Na])c2ccc3c1N=Nc4ccc(cc4O[Cu]Oc1c(cc3c2)S(=O)(=O)O[Na])c5ccc6N=Nc7c(O[Cu]Oc6c5)c(cc8cc(ccc78)S(=O)(=O)O[Na])S(=O)(=O)O[Na]
Acidic Form
O=S(=O)(O)c2ccc3c1N=Nc4ccc(cc4O[Cu]Oc1c(cc3c2)S(=O)(=O)O)c5ccc6N=Nc7c(O[Cu]Oc6c5)c(cc8cc(ccc78)S(=O)(=O)O)S(=O)(=O)O
Considering the high similarity between the two estimated values and the composition of the substance, Direct Blue 080:1 is expected to have the same partition coefficient of the sodium salt form as described by the experimental data (- 4.0319).
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