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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:
weight of evidence
Study period:
August, 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
See attached QMRF and QPRF documents.
Qualifier:
equivalent or similar to
Guideline:
other: QSAR models predicts water solubility consistent with EPA OPPTS 830.7840 (Water Solubility)
Version / remarks:
Use of QSAR model is consistent with ECHA "Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals".
Deviations:
not applicable
Principles of method if other than guideline:
See attached QMRF and QPRF documents.
Specific details on test material used for the study:
Water solubility was predicted for eight individual constituents of the UVCB substance. These components, along with water, comprise ca. 98% of the quantified constituents and ca. 78% of the total composition.
Key result
Water solubility:
>= 2.4 - <= 3 mg/L
Conc. based on:
other: eight (8) individual constituents of the UVCB substance
Temp.:
25 °C
Remarks on result:
other: Predicted using QSAR model
Conclusions:
The water solubility of [ω-hydroxy-C16 (saturated and unsaturated) and C16 (unsaturated)] fatty acids is predicted to be in the concentration range of 2.4-3mg/L based on the predicted solubility and loading rate of eight constituents of the UVCB substance.
Executive summary:

Water solubility was predicted for eight (8) individual constituents of the UVCB substance using the ECOSAR program version 2.0. These components, along with water, comprise more than ca. 98% of the quantified constituents and ca. 78% of the total UVCB composition. All of the constituents are comprised only of carbon, hydrogen, and oxygen atoms arranged in structures and functional groups commonly found in biological systems. The constituents are within the ranges of molecular weight, solubility, and log Kow represented by the model training set. Therefore, the predicted results are considered to be within the applicability domain of the model.

The typical concentration and solubility limit of each UVCB constituent were considered. The lowest predicted UVCB solubility is 2.7mg/L, based on the loading of the hexadecanoic acid constituent. The UVCB substance is predicted to be completely soluble up to a concentration range of 2.4 -3 mg/L, above which the hexadecanoic acid constituent is predicted to reach saturation and precipitate. Therefore the ater solubility of [ω-hydroxy-C16 (saturated and unsaturated) and C16 (unsaturated)] fatty acids is predicted to be 2.4 -3mg/L.

Description of key information

The water solubility of [ω-hydroxy-C16 (saturated and unsaturated) and C16 (unsaturated)] fatty acids was predicted for eight (8) individual constituents of the UVCB substance using the ECOSAR (Ecological Structure-Activity Relationship) Class Program version 2.0. These components, along with water, comprise more than ca. 98% of the quantified constituents and ca. 78% of the total UVCB composition. The lowest predicted constituent solubility is 2.7mg/L, based on the loading of the hexadecanoic acid constituent. The UVCB substance is predicted to be soluble in water up to a concentration of 2.4 -3mg/L. At higher UVCB concentrations, the hexadecanoic acid constituent is predicted to reach saturation and precipitate.

Key value for chemical safety assessment

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

Additional information