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Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Qualifier:
no guideline required
Principles of method if other than guideline:
- Software tool(s) used including version: EPISuite v4.10
- Model(s) used: WSKOWWIN v1.42
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Water solubility:
>= 0.009 - <= 41.42 mg/L
Conc. based on:
other: calculation (QSAR)
Temp.:
20 °C
pH:
ca. 7
Remarks on result:
other:
Remarks:
Multiple results. Calculated water solubility for constituents of this substance range between 0.0092 and 41.42 mg/L. It should be borne in mind that this is the full range of predicted values, and that this may be misleading or unrepresentative of the properties of the UVCB substance as a wh ole. The range should therefore be treated with caution and not taken out of context. The substanc e is a hydrocarbon UVCB. Standard tests for this endpoint are intended for single substances and ar e not appropriate for this complex substance. However, this endpoint is characterised using quantit ative structure property relationships for representative hydrocarbon structures that comprise the hydrocarbon blocks used to assess the environmental risk of this substance with the PETRORISK model (see Product Library in PETRORISK spreadsheet attached in IUCLID section 13).

Description of key information

Hydrocarbons, C11-C14, n-alkanes, isoalkanes, cyclics, aromatics (2 -25%) are hydrocarbon UVCBs. Standard tests for this endpoint are intended for single substances and are not appropriate for this complex substance. However, this endpoint is characterised using quantitative structure property relationships for representative hydrocarbon structures that comprise the hydrocarbon blocks used to assess the environmental risk of this substance with the PETRORISK model (see Product Library in PETRORISK report attached in IUCLID section 13).

Water solubility has been calculated using Petrorisk. The water solubility for Hydrocarbons, C11-C14, n-alkanes, isoalkanes, cyclics, aromatics (2 -25%) ranges from 0.0029 - 41.42 mg/L.

For the purposes of risk assessment and the chemical safety assessment (CSA), a representative key value for water solubility was calculated using Raoult's law. This water solubility is used to select appropriate sub-SpERCs in the quantitative exposure and risk assessment (See PetroRisk attachment and associated SpERC tab in section 13.2 of the dossier).

Key value for chemical safety assessment

Water solubility:
2.2 mg/L
at the temperature of:
20 °C

Additional information

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