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Henry's law constant
Type of information:
Adequacy of study:
key study
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 henry's law coefficient 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 Type:
other: computer model

Materials and methods

Test guideline
no guideline followed
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'

Test material

Constituent 1
Chemical structure
Reference substance name:
(prop-1-en-2-yl)benzene; (propan-2-yl)benzene; 1,3,5-trimethylbenzene; 1-ethyl-4-methylbenzene; propylbenzene
EC Number:
Cas Number:
Molecular formula:
(prop-1-en-2-yl)benzene; (propan-2-yl)benzene; 1,3,5-trimethylbenzene; 1-ethyl-4-methylbenzene; propylbenzene

Results and discussion

Henry's Law constant H
>= -3.05 - <= -1.78 atm m³/mol
20 °C
Atm. press.:
1 atm
Remarks on result:
other: See 'Remarks'
calculated (QSAR) Multiple results Calculated HLC for constituents of this substance range between -3.05 to -1.78 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 substan ces 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 combinat ion 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.

Applicant's summary and conclusion