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EC number: 231-388-1 | CAS number: 7526-26-3
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 25 MAY 2022
- 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:
- 1. SOFTWARE
OECD QSAR toolbox v 4.5
2. MODEL (incl. version number)
HENRYWIN v 3.21
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CP(=O)(Oc1ccccc1)Oc1ccccc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the QMRF attached under 'Attached justification'.
5. APPLICABILITY DOMAIN
Please refer to the QPRF attached under 'Attached justification'. - Guideline:
- other: REACH guidance on QSARs Chapter R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- Software tool(s) used including version: OECD QSAR toolbox v4.5, EPI Suite v4.11
- Model(s) used: HENRYWIN v3.21
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' - Specific details on test material used for the study:
- CP(=O)(Oc2ccccc2)Oc1ccccc1
- H:
- 0.017 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond Method estimation
- Conclusions:
- The Henry´s Law Constant value using bond method estimation by US-EPA software HENRYWIN v3.21 gives 0.0173 Pa m^3/mol at 25 °C.
- Executive summary:
The Henry´s Law Constant value using bond method estimation by US-EPA software HENRYWIN v3.21 gives 0.0173 Pa m3/mol at 25 °C. The predicted substance falls into the MW range of the training set compounds. Thus, it is considered to be in the applicability domain of this model.
Reference
Description of key information
Calculation with HENRYWIN v3.21 (EPIWIN software by US-EPA): 1.73E-2 Pa*m³/mol
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 0.017
Additional information
The Henry´s Law Constant value using bond method estimation by US-EPA software HENRYWIN v3.21 gives 0.0173 Pa m3/mol at 25 °C. The predicted substance falls into the MW range of the training set compounds. Thus, it is considered to be in the applicability domain of this model.
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