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Henry's Law constant

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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 Henry's Law Constant 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 tool(s) used including version: EPISuite v4.10
- Model(s) used: HENRYWIN v3.20 (Bond method)
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Key result
H:
>= 5.3 - <= 9.35 Pa m³/mol
Temp.:
20 °C
Atm. press.:
1 atm
Remarks on result:
other: calculated (QSAR)
Remarks:
Multiple results Calculated HLC 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 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.
Conclusions:
Henry's Law Constant (HLC) has been predicted using the USEPA HENRYWIN model (Bond method) for representative constituents of this substance identified in the PETRORISK Product Library. The predicted HLC for this substance ranges from 5.30 - 9.35 Pa.m^3/mol.
Executive summary:

Calculated Henry's Law Constant (HLC) for constituents of this substance have been estimated using a QSAR model. 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 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 the representative structures from the PETRORISK Product Library in the spreadsheet attached in IUCLID section 13.2).

The predicted HLC for this substance ranges from 5.30 - 9.35 Pa.m^3/mol (Bond method).

Description of key information

Standard Henry's Law Constant 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

Key value for chemical safety assessment

Additional information