Registration Dossier

Diss Factsheets

Physical & Chemical properties

Water solubility

Currently viewing:

Administrative data

Link to relevant study record(s)

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
Justification for type of information:
Standard water solubility studies are not applicable to petroleum UVCB substances, therefore in accordance with Annex XI Section 1.3 testing is not scientifically necessary and the endpoint has been fulfilled using QSAR calculations for relevant constituents. Full justifications for this QSAR are presented in 'Attached justification', but in brief these are justified because:
- the results are obtained from a QSAR model whose scientific validity has been established
- petroleum substances fall within the applicability domain of the QSAR model
- results are adequate for the purposes of risk assessment
- adequate and reliable documentation is provided
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:
>= 9.1 - <= 142 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 9.1 and 142 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

Standard water solubility studies are not appropriate for petroleum UVCB substances. In accordance with Annex XI Section 1.3 testing is not scientifically necessary and the endpoint has been fulfilled using QSAR calculations for relevant constituents. Full justifications for this QSAR are presented in 'Attached justification', but in brief these are justified because:

-the results are obtained from a QSAR model whose scientific validity has been established

-petroleum substances fall within the applicability domain of the QSAR model

-results are adequate for the purposes of risk assessment

-adequate and reliable documentation is provided

Key value for chemical safety assessment

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

Additional information

Hydrocarbons, C10, aromatics, >1% naphthalene are hydrocarbon UVCBs and the constituent hydrocarbons will exhibit a wide range of water solubility. Standard tests for this endpoint are intended for single substances and are not appropriate for these complex substances as the composition of the total dissolved hydrocarbons will be different from the composition of the parent substance. However, this endpoint is characterized using quantitative structure property relationships for representative hydrocarbon structures that comprise the hydrocarbon blocks used to assess the environmental risk of these substances with the PETRORISK model (see Product Library in PETRORISK spreadsheet attached in section 13).

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).