Registration Dossier
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EC number: 939-053-8 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
The log Kow-values of the constituents of the substance are below 1.52 at 20°C
Key value for chemical safety assessment
Additional information
The test item Reaction mass of 1,3-benzene disulfonic acid and sulphuric acid consists of several individual species, that are ionisable and should elute at different retention times.
The constituents of the multiconstituent substance are strong acids. Sulphuric acid is fully dissociated in water. The pKa values are pKa1 < 0 for the first dissociation (Cotton-Wilkinson, Grundlagen der Anorganischen Chemie Wiley-VCH, Weinheim 1990) step and pKa2 = 1.98 at 25 deg C for the second dissociation step of sulphuric acid (Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 8-41).
The calculation of the pKa of 1,3-Benzenedisulfonic acid resulted in pKa1 = -0.4 and pKa2 = 0.7 (I-Lab 2.0 - ilab.acdlabs.com Tuesday 10th of February 2015 09:03:09 AM. Algorithm Version: v5.0.0.184).
Therefore only at very low pH undissociated molecules are to be expected. The lowest pH of the elution medium is pH 2. Below this pH the test is technically not feasible. Therefore the test was performed at approx. pH2.
Using the correlation log K / log POW, the log POW of the four species of the test item Reaction mass of 1,3-benzene disulfonic acid and sulphuric acid was calculated:
The log POW of peak 1 was not calculable, because its retention time lay below the retention time of thiourea. As the calculated log POW of peak 2 lay below the lowest log POW of the reference items (2-Butanone with log POW 0.3), the log POW of this peak is stated as < 0.3. The log POW of peak 3 and 4 lay in the range of the reference items.
The log POW-values of the components of the substance present at pH 2 are between < 0.3 – 1.52 (mean) . Therefore the log Kow of the multiconstituent substance is stated as < 1.52.
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