Thymol

Henry's Law constant

Link to relevant study record(s)

Reference

Endpoint:

Henry's law constant

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

11 JAN 2021

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
EPIWIN v4.1 implemented in OECD QSAR Toolbox v4.4

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)c1ccc(C)cc10

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF

5. APPLICABILITY DOMAIN
please refer to attached QPRF

Guideline:

other: ECHA Guidance R.6

Principles of method if other than guideline:

- Software tool(s) used including version: EPIWIN v4.1 implemented in OECD QSAR Toolbox v4.4
- Model(s) used: HENRYWIN v3.20
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'

Specific details on test material used for the study:

CC(C)c1ccc(C)cc10

Key result

H:

0.122 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: Bond methodology

H:

0.164 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: Group methodology

The prediction falls within the applicability of the model.

Conclusions:

The Henry's Law Constant is predicted to be 0.122 Pa m³/mol.

Executive summary:

The Henry's Law Constant at 25°C was modelled with the QSAR model HENRYWIN v3.20 implemented in EPIWIN v4.10. Using the Bond method, it was predicted to be 0.122 Pa m³/mol at 25°C.

Description of key information

Key, QSAR, 0.122 Pa m³/mol at 25°C.

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):

0.122

at the temperature of:

25 °C

Additional information

Since the Henry's Law Constant of thymol is lower than 1 Pa*m³/mol, thymol is considered to be essentially non-volatile.