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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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Environmental fate & pathways

Henry's Law constant

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Administrative data

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Reference
Endpoint:
Henry's law constant
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
Qualifier:
no guideline required
Principles of method if other than guideline:
- Software tool(s) used including version: EPISuite v4.10
- Model(s) used: HENRYWIN v3.20
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Key result
H:
>= -3.54 - <= 1.73 atm m³/mol
Temp.:
20 °C
Atm. press.:
1 atm
Remarks on result:
other: See Remarks
Remarks:
Multiple results Calculated HLC for constituents of this substance range between -3.54 and 1.73 atm-m3/mol. 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 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 are not appropriate for this complex substance. However, this endpoint is characterised using quantitative structure property relationships for representative hydrocarbon structures that comprise the hydroc arbon 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). For purposes of PBT assessment, the substance has been assessed using a combination of QSAR predictions and confirmatory experimental testing for representative constituents using a hydrocarbon block approach. For details see report titled 'Evaluation of PBT for Petroleum Substances' in IUCLID section 13.

Description of key information

Multiple results Calculated HLC for constituents of this substance range between -3.54 and 1.73 atm-m3/mol. 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 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 are not appropriate for this complex substance. However, this endpoint is characterised using quantitative structure property relationships for representative hydrocarbon structures that comprise the hydroc arbon 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).  For purposes of PBT assessment, the substance has been assessed using a combination of QSAR predictions and confirmatory experimental testing for representative constituents using a hydrocarbon block approach. For details see report titled 'Evaluation of PBT for Petroleum Substances' in IUCLID section 13.

Key value for chemical safety assessment

Additional information