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Environmental fate & pathways

Henry's Law constant

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Reference
Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2019-01-23
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

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=CCCCCC

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

5. APPLICABILITY DOMAIN
please refer to attached QPRF
Guideline:
other: REACH 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 '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:
O=CCCCCC
Key result
H:
21.3 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Bond method
H:
24.2 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Group method
H:
21.6 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: experimental result

      Bond Est :  2.11E-004 atm-m3/mole  (2.13E+001 Pa-m3/mole)

      Group Est:  2.39E-004 atm-m3/mole  (2.42E+001 Pa-m3/mole)

SMILES : O=CCCCCC

CHEM   : Hexanal

MOL FOR: C6 H12 O1

MOL WT : 100.16

--------------------------- HENRYWIN v3.20 Results --------------------------

Experimental Database Structure Match:

 Name     :  HEXANAL

 CAS Num  :  000066-25-1

 Exp HLC  :  2.13E-04 atm-m3/mole  (21.6 Pa-m3/mole)

 Temper   :  25 deg C

 Exp Ref  :  BUTTERY,RG ET AL. (1969)

----------+---------------------------------------------+---------+----------

  CLASS  |     BOND CONTRIBUTION DESCRIPTION           | COMMENT |  VALUE

----------+---------------------------------------------+---------+----------

HYDROGEN |  11  Hydrogen to Carbon (aliphatic) Bonds   |         | -1.3164

HYDROGEN |   1  Hydrogen to Carbonyl (C=O) Bonds       |         |  1.2103

FRAGMENT |   4  C-C                                    |         |  0.4652

FRAGMENT |   1  C-CO                                   |         |  1.7057

----------+---------------------------------------------+---------+----------

RESULT   |    BOND ESTIMATION METHOD for LWAPC VALUE   |  TOTAL  |  2.065

----------+---------------------------------------------+---------+----------

HENRYs LAW CONSTANT at 25 deg C = 2.11E-004 atm-m3/mole

                               = 8.61E-003 unitless

                               = 2.13E+001 Pa-m3/mole

--------+-----------------------------------------------+------------+--------

       |        GROUP CONTRIBUTION DESCRIPTION         |   COMMENT  |  VALUE

--------+-----------------------------------------------+------------+--------

       |           1  CH3 (X)                          |            | -0.62

       |           3  CH2 (C)(C)                       |            | -0.45

       |           1  CH2 (C)(CO)                      |            | -0.15

       |           1  CO-H (Y) {Y=C,O,Cd,Car}          |            |  3.23

--------+-----------------------------------------------+------------+--------

RESULT |  GROUP ESTIMATION METHOD for LOG GAMMA VALUE  |    TOTAL   |  2.01

--------+-----------------------------------------------+------------+--------

HENRYs LAW CONSTANT at 25 deg C = 2.39E-004 atm-m3/mole

                               = 9.77E-003 unitless

                               = 2.42E+001 Pa-m3/mole

Conclusions:
The Henry's Law Constant was predicted to be 21.3 Pa m3/mol at 25°C.
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 21.3 Pa m3/mol at 25°C.

Description of key information

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 0.213 Pa-m3/mol.

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
21.3
at the temperature of:
25 °C

Additional information