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Diss Factsheets

Administrative data

Endpoint:
adsorption / desorption: screening
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 adsorption/desorption 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

Data source

Reference
Reference Type:
other: Computer model
Title:
Prediction of the Sorption of Organic Compounds into Soil Organic Matter from Molecular Structure
Author:
Schüürmann et al
Year:
2006
Bibliographic source:
Environ. Sci. Technol. Volume 40 Issue 22 pages 7005-7011

Materials and methods

Test guideline
Qualifier:
no guideline required
Principles of method if other than guideline:
- Software tool(s) used including version: EUSES (v3.0)
- Model(s) used: neutral, hydrophobic organic chemicals algorithm
- Model description: see field 'Attached justification',
- Justification of QSAR prediction: see field 'Attached justification'

Test material

Constituent 1
Chemical structure
Reference substance name:
Hydrocarbons, C10, aromatics, >1% naphthalene
EC Number:
919-284-0
Cas Number:
Not applicable
Molecular formula:
None available - not a single isomer - see remarks
IUPAC Name:
Hydrocarbons, C10, aromatics, >1% naphthalene
Details on test material:
See attached background material in the "Overall Remarks, attachments" section below for the detailed composition used in the modeling for this substance.

Results and discussion

Adsorption coefficient
Type:
log Koc
Value:
>= 2.67 - <= 3.49 dimensionless
pH:
7
Temp.:
20 °C
Remarks on result:
other: See Remarks
Remarks:
Multiple results Calculated log Koc for constituents of this substance range between 2.67 - 3.49. 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 whole. The range sh ould 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 are not appropriate for this complex substance. However, this endpoint is characterised using quantitative structure p roperty relationships for representative hydrocarbon structures that comprise the hydrocarbon block s used to assess the environmental risk of this substance with the PETRORISK model (see Product Library in PETRORISK spreadsheet attached in IUCLID section 13).

Applicant's summary and conclusion