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Physical & Chemical properties

Water solubility

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Description of key information

The water solubility has been evaluated for each of the 12 identified constituents in this UVCB substance, except for the 4 molecules that are not in the domain of applicability due to the too high number of aliphatic carbons. However, for these 4 constituents, the presence of two long aliphatic chains undoubtedly leads to an extremely low water solubility value, even lower than for the other constituents in this series.

The water solubility values in the 8 molecules within the domain applicability range from 0.01 to 0.0001. The oxazoline forms are on the lower end of this range and the amide forms are on the higher end. The ester forms are all out of the domain of applicability but due to the presence of two long aliphatic chains their water solubility are certainly even lower and do not contribute to the overall water solubility of this UVCB substance.

Using the individual water solubility values of each consituent and their percentage in the UVCB, also considering the contribution of the components outside the domain of applicability as negligible, I made a calculation of the overall water solubility. The explanation of the naming of all the constituents is given in attachment in the analytical endpoint 1.4 in the HPLC report. (the chemical names are really impractical to use).

Key value for chemical safety assessment

Water solubility:
0.002 mg/L
at the temperature of:
25 °C

Additional information

The detail of the calculation is given in the table below:

Components Conc (%) QSAR solubility (mg/l) WSKOWWIN Model Number of -CH2- Number of double bonds
Alkaterge-E (oleic) 20,79 0,000100000 16 2
Alkaterge-E amide (oleic) 18,20 0,004227000 17 2
Alkaterge-E (linoleic) 15,40 0,000157000 14 4
Alkaterge-E amide (linoleic) 13,48 0,006638000 15 4
Alkaterge-E (linolenic) 1,16 0,000246500 12 6
Alkaterge-E (stearic) 1,16 0,000063710 18 0
Alkaterge-E amide (linolenic) 1,01 0,010420000 13 6
Alkaterge-E amide (stearic) 1,01 0,002692000 19 0
Alkaterge-E ester (oleic; oleic) 13,39 0,000000000 30 4
Alkaterge-E ester (linoleic; linoleic) 9,92 0,000000000 26 8
Alkaterge-E ester (linolenic; linolenic) 0,74 0,000000000 22 12
Alkaterge-E (stearic; stearic) 0,74 0,000000000 34 0
Unknown 3,00 0,000000000
Solubility of Alkaterge-E: 0,001845114 mg/l