2,2'-butyliminodiethanol

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:

7 JUN 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 v4.5

2. MODEL (incl. version number)
HENRYWIN v3.21

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCN(CCO)CCO

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 QSAR 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:

CCCCN(CCO)CCO

H:

0 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: Group - Method

H:

0 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: Bond – Method

Conclusions:

Using the Bond Method of HENRYWIN v3.21, Henry´s Law Constant of 2.04E-5 Pa*m3*mol-1is calculated for the substance at 25 °C. The Group Method estimated a value of 5.95E-9 Pa*m3*mol-1for the substance at 25 °C.

Executive summary:

Using the Bond Method of HENRYWIN v3.21, Henry´s Law Constant of 2.04E-5 Pa*m3*mol-1is calculated for the substance at 25 °C. The Group Method estimated a value of 5.95E-9 Pa*m3*mol-1for the substance at 25 °C.

Description of key information

QSAR Calculation_HENRYWIN v3.21 (EPIWIN): 2.04E-5 Pa*m³/mol at 25 °C 

Key value for chemical safety assessment

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

0

at the temperature of:

25 °C

Additional information

The distribution of BDEA between aqueous solutions and air was determined by calculation (Chemservice S.A., 2016, updated 2022). The Henry´s Law Constant of the substance was calculated based on QSAR methods using the EPIWIN software tool (HENRYWIN Program v3.21). HENRYWIN estimates two separate HLC values (one using the group method and one using the bond method). The bond contribution methodology splits a compound into smaller units (one atom to another atom only). The bond method includes individual hydrogen bond values; the group method does not.

Using the Bond Method of the computer program HENRYWIN from US-EPA a Henry´s Law Constant of 2.04E-5 Pa*m³*mol^-1 was calculated for the substance BDEA at 25 °C. The Group Method estimated a HLC of 5.95E-9 Pa*m³*mol^-1for the substance at 25 °C.