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Administrative data

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:
see attached justification

1. SOFTWARE
EPI Suite 4.10

2. MODEL (incl. version number)
HenryWin v3.20

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
see confidential details on test material

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attached justification

5. APPLICABILITY DOMAIN
see attached justification

6. ADEQUACY OF THE RESULT
see attached justification

Data source

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACh guidance document on QSAR R.6 QSAR method used
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite 4.10,
- Model(s) used:
HenryWin v3.20
- Model description: see 'Attached justification' QMRF (QPRF) HENRYWIN_Tetrabutan_representatives.pdff
- Justification of QSAR prediction: see 'Attached justification' QMRF (QPRF) HENRYWIN_Tetrabutan_representatives.pdf
GLP compliance:
no

Test material

Details on test material:
Four representative structures of Tetrabutane (C16) with different amount of branching are listet with corresponding SMILES
Hexadecane: CCCCCCCCCCCCCCCC
5-ethyl-6-propylundecane: CCCCC(CC)C(CCC)CCCCC
4,5-diethyl-3,4,5,6-tetramethyloctane: CCC(C)C(CC)(C)C(CC)(C)C(C)CC
3,4,5,6,7,8-hexamethyldecane: CCC(C(C(C(C(C(CC)C)C)C)C)C)C

Results and discussion

Henry's Law constant Hopen allclose all
H:
>= 2 900 000 - <= 5 400 000 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: lower value: bond estimation, upper value: group estimation
Remarks:
substance 1 (see confidential information on test material)
H:
>= 2 900 000 - <= 7 800 000 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: lower value: bond estimation, upper value: group estimation
Remarks:
substance 2 (see confidential information on test material)
H:
>= 2 900 000 - <= 11 000 000 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: lower value: bond estimation, upper value: group estimation
Remarks:
substance 3 (see confidential information on test material)
H:
>= 2 900 000 - <= 16 000 000 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: lower value: bond estimation, upper value: group estimation
Remarks:
substance 4 (see confidential information on test material)

Any other information on results incl. tables

see attachment: Henry 4 Tetrabutanes (C16).pdf

Applicant's summary and conclusion

Conclusions:
The Henry's law constant at 25 °C for 4 representative C16 isomers (linear to extremely branched) of the UVCB substance tetrabutane are 2.9x10exp6 Pa m3/mol (bond method) respective 5.4x10exp6 - 1.6x10exp7 Pa m3/mol (group method).
Executive summary:

For 4 representative Tetrabutane (C16) structures with different degree of branching (ranging from not branched to extremely branched), the Henry's Law constant was calculated with HENRYWIN v3.2 (based on SMILES code) at 25 °C.

The Henry's Law constant describes the vapour pressure of a substance in water or in other words the tendency of a substance to vaporize from water into air.

The Henry's law constant at 25 °C for 4 representative C16 isomers (linear to extremely branched) of the UVCB substance tetrabutane are 2.9x10exp6 Pa m3/mol (bond method)  respective 5.4x10exp6 - 1.6x10exp7 Pa m3/mol (group method).

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