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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Diss Factsheets

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Administrative data

Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
6 April 2020
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

Data source

Reference
Reference Type:
other: computer model
Title:
Unnamed
Year:
2008

Materials and methods

Test guideline
Guideline:
other: ECHA Guidance R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPIWIN v4.1
- Model(s) used: HENRYWIN v3.20
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'

Test material

Reference
Name:
Unnamed
Type:
Constituent
Specific details on test material used for the study:
Modelling was performed for the main organic moieties of the registered subtance. For SMILES codes please refer to the QPRFs attached under 'Attached justification'.

Results and discussion

Henry's Law constant Hopen allclose all
H:
0 atm m³/mol
Temp.:
25 °C
Remarks on result:
other: constituent 1
H:
0 atm m³/mol
Temp.:
25 °C
Remarks on result:
other: constituent 2
H:
0 atm m³/mol
Temp.:
25 °C
Remarks on result:
other: constituent 3

Applicant's summary and conclusion

Conclusions:
Applying the Bond method of the QSAR model HENRYWIN v3.20 implemented in EPIWIN v4.1 the Henrys Law constant of the main organic moeities of the registered substances was as follows:

1.46E-14 atm m3/mol
1.16E-16 atm m3/mol
2.98E-9 atm m3/mol
Executive summary:

The Henrys Law constant of the registered substance was calculated by QSAR for the main organic constituents. Applying the Bond method of the QSAR model HENRYWIN v3.20 implemented in EPIWIN v4.1 the Henrys Law constant of the main organic moeities of the registered substances was as follows:

1.46-14 atm m3/mol

1.16-16 atm m3/mol

2.98-9 atm m3/mol