Hydrocarbons, C10-C13, n-alkanes, isoalkanes, cyclics, aromatics (2-25%)

Water solubility

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 for this endpoint are intended for monoconstituent substances and are not appropriate for petroleum UVCB substances. In accordance with Annex XI Section 1.3, the endpoint has been fulfilled using QSAR calculations for representative hydrocarbon structures that comprise the hydrocarbon blocks used to assess the environmental risk of this substance with the PETRORISK model (see the representative structures from the PETRORISK Product Library in the spreadsheet attached in IUCLID section 13.2). As such, testing is not scientifically necessary.

Full justifications for these QSAR are presented in 'Attached justification' within the associated endpoint records, 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 and model(s) used: PETRORISK v7.04, which incorporates the model USEPA KOWWIN v1.68 (September 2010)
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

Key result

Water solubility:

>= 0.01 - <= 142.1 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 have been reported as a range. 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 substance 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 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 spreadsheet attached in IUCLID section 13).

Conclusions:

Water solubility has been predicted using PETRORISK, which uses the USEPA WSKOWWIN model to calculate the water solubility of the representative constituents of this substance identified in the PETRORISK Product Library. The predicted water solubility for this substance ranges from 0.01 - 142.10 mg/L.

Executive summary:

Standard Water Solubility studies for this endpoint are intended for monoconstituent substances and are not appropriate for petroleum UVCB substances. In accordance with Annex XI Section 1.3, the endpoint has been fulfilled using QSAR calculations for representative hydrocarbon structures that comprise the hydrocarbon blocks used to assess the environmental risk of this substance with the PETRORISK model (see the representative structures from the PETRORISK Product Library in the spreadsheet attached in IUCLID section 13.2). As such, testing is not scientifically necessary.

Full justifications for these QSAR are presented in 'Attached justification' within the associated endpoint records, 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

The predicted water solubility for this substance ranges from 0.01 - 142.10 mg/L.

Description of key information

Standard Water Solubility studies for this endpoint are intended for monoconstituent substances and are not appropriate for petroleum UVCB substances. In accordance with Annex XI Section 1.3 the endpoint has been fulfilled using QSAR calculations for representative hydrocarbon structures that comprise the hydrocarbon blocks used to assess the environmental risk of this substance with the PETRORISK model (see the representative structures from the PETRORISK Product Library in the spreadsheet attached in IUCLID section 13.2). As such, testing is not scientifically necessary.

Full justifications for these QSAR are presented in 'Attached justification' within the associated endpoint records, 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