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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification
Qualifier:
no guideline followed
Principles of method if other than guideline:
Amphopropionates C12-18 represent a mixture containing C8-, C10-, C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the coco fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, the EPIWIN calculation was conducted for the C8 and the C18 derivates. The water solubilities of ß-alanine, N-(2-aminoethyl)-N-(2-hydroxyethyl)-, N-octanoyl-, monosodium salt and ß-alanine, N-(2-aminoethyl)-N-(2-hydroxyethyl)-, N-octadecanoyl-, monosodium salt were calculated using EPIWIN v3.20, WSKOW v1.41.
Type of method:
other: calculation
Water solubility:
1 000 000 mg/L
Temp.:
25 °C
Remarks on result:
other: C8 derivative (Kow method)
Water solubility:
1 396 mg/L
Temp.:
25 °C
Remarks on result:
other: C18 derivative (Kow method)

The calculation yielded water solubilities of 1000000 mg/L and 1396 mg/L (at 25°C each) for the C8 and C18 derivative, respectively, taking into account the log Kow values estimated via EPIWIN (C8: log Kow=-6.53; C18: log Kow=-1.62). Water solubilities of 787.26 mg/L (C8-derivative) and 0.004804 mg/L (C18-derivative) were estimated using the fragment method.

Conclusions:
Amphopropionates C12-18 is a UVCB substance containing C8-, C10-, C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the coco fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, the EPIWIN calculation was conducted for the C8 and the C18 derivatives. The water solubilities were calculated using EPIWIN v3.20, WSKOW v1.41. The calculation yielded water solubilities of 1000000 mg/L and 1396 mg/L (at 25°C each) for the C8 and C18 derivatives, respectively, taking into account the log Kow values estimated via EPIWIN (C8: log Kow=-6.53; C18: log Kow=-1.62). Based on these results and the classification scheme the C8-derivative can be regarded as very soluble and the C18-derivative as soluble.
Quite different results were obtained using the fragment method: water solubilities of 787.26 mg/L (C8-derivative) and 0.004804 mg/L (C18-derivative) were estimated. According to the classification, the components can be regarded as moderately soluble (C8-derivative) and insoluble (C18-derivative).
Due to missing information about the applicability of the calculation model in respect to the substance under investigation the results should be treated with care.

Description of key information

water solubility: 400 g/L at 20°C (manufactured and marketed as 40% aqueous solution)

Key value for chemical safety assessment

Water solubility:
400 g/L
at the temperature of:
20 °C

Additional information

A test on water solubility is not required. The substance is manufactured and marketed as 40% aqueous solution. Thus, the substance is highly soluble in water (at least 400 g/L).

 

Amphopropionates C12-18 is a UVCB substance containing C8-, C10-, C12-, C14-, C16-, and C18-alkyl side chains. Based on this and the variable composition of the compound (alkyl chain distribution dependent on origin of the coco fatty acid) the calculation of physico-chemical properties for the mixture is not feasible. To get a hint on the physico-chemical data, the EPIWIN calculation was conducted for the C8 and the C18 derivatives. The water solubilities were calculated using EPIWIN v3.20, WSKOW v1.41. The calculation yielded water solubilities of 1000000 mg/L and 1396 mg/L (at 25°C each) for the C8 and C18 derivatives, respectively, taking into account the log Kow values estimated via EPIWIN (C8: log Kow=-6.53; C18: log Kow=-1.62). Based on these results and the classification scheme the C8-derivative can be regarded as very soluble and the C18-derivative as soluble.

Quite different results were obtained using the fragment method: water solubilities of 787.26 mg/L (C8-derivative) and 0.004804 mg/L (C18-derivative) were estimated. According to the classification, the components can be regarded as moderately soluble (C8-derivative) and insoluble (C18-derivative).