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EC number: 904-797-4 | CAS number: -
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-04-23
- 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
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)
2. MODEL (incl. version number)
HENRYWIN v3.20
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1cc(ccc1)c1cccc(c1)c1ccccc1, See also section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the HLC for the uncharged molecule at 25°C. This information is not required under REACH, but can be used in environmental exposure assessment regarding environmental fate (see also attached QPRF).
- See attached QPRF for reliability assessment. - Guideline:
- other: ECHA Guidance Chapter R.6
- Principles of method if other than guideline:
- The distribution of m-terphenyl between aqueous solutions and air was determined by calculation. The Henry´s Law Constant of the active substance was calculated based on QSAR methods using the computer program from US-EPA (EPIWIN software: SRC HENRYWIN Program v3.20: Bond estimation method)
- Specific details on test material used for the study:
- c1cc(ccc1)c1cccc(c1)c1ccccc1
- H:
- 3.22 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond method
- H:
- 3.42 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Group method
- Conclusions:
- For m-terphenyl a Henry's Law Constant of 3.22 Pa m3/mol was calculated at 25 °C (Bond Method).
- Executive summary:
The distribution of m-terphenyl between aqueous solutions and air was determined by calculation. The Henry´s Law Constant of the active substance was calculated based on QSAR methods using the computer program from US-EPA (EPIWIN software: HENRYWIN Program v3.20):
At 25 °C a Henry´s Law Constant of 3.22 Pa m3/mol was calculated by the QSAR model HENRYWIN v3.20 (Bond Method).
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-04-23
- 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
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)
2. MODEL (incl. version number)
HENRYWIN v3.20
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1cc(ccc1)c1ccccc1c1ccccc1, See also section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the HLC for the uncharged molecule at 25°C. This information is not required under REACH, but can be used in environmental exposure assessment regarding environmental fate (see also attached QPRF).
- See attached QPRF for reliability assessment. - Guideline:
- other: ECHA Guidance Chapter R.6
- Principles of method if other than guideline:
- The distribution of o-terphenyl between aqueous solutions and air was determined by calculation. The Henry´s Law Constant of the active substance was calculated based on QSAR methods using the computer program from US-EPA (EPIWIN software: SRC HENRYWIN Program v3.20: Bond estimation method)
- Specific details on test material used for the study:
- c1cc(ccc1)c1ccccc1c1ccccc1
- H:
- 4.19 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond method
- H:
- 3.42 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Group method
- Conclusions:
- For o-terphenyl a Henry's Law Constant of 4.19 Pa m3/mol was calculated at 25 °C (Bond method).
- Executive summary:
The distribution of o-terphenyl between aqueous solutions and air was determined by calculation. The Henry´s Law Constant of the active substance was calculated based on QSAR methods using the computer program from US-EPA (EPIWIN software: HENRYWIN Program v3.20):
At 25 °C a Henry´s Law Constant of 4.19 Pa m3/mol was calculated by the QSAR model HENRYWIN v3.20.
Referenceopen allclose all
An independent evaluation (Altschuh et al., 1999) for a diverse set of organic chemicals found the bond method more accurate than the group method.
Bond Est : 3.18E-005 atm-m3/mole (3.22E+000 Pa-m3/mole)
Group Est: 3.38E-005 atm-m3/mole (3.42E+000 Pa-m3/mole)
Class |
Bond Contribution Description |
comment |
value |
Hydrogen |
14 Hydrogen to Carbon (aromatic) Bonds |
|
-2.1601 |
Fragment |
18 Car-Car |
|
4.7485 |
Fragment |
2 Car-Car Ring-to-Ring (biphenyl-type) |
|
0.2981 |
Result |
Bond estimation method for LWAPC value |
Total |
2.886 |
HENRYs LAW CONSTANT at 25 °C |
3.18E-005 atm-m³/mol |
||
1.30E-003 unitless |
|||
3.22E+000 Pa-m³/mol |
|||
The data refer to the uncharged molecule
Group Contribution Description |
comment |
value |
|
14 Car-H (Car)(Car) |
|
1.54 |
|
4 Car (Car)(Car)(Car) external |
|
1.32 |
|
Result |
Group estimation method for Log Gamma value |
Total |
2.86 |
HENRYs LAW CONSTANT at 25 °C |
3.38E-005 atm-m³/mol |
||
1.38E-003 unitless |
|||
3.42E+000 Pa-m³/mol |
|||
The data refer to the uncharged molecule
An independent evaluation (Altschuh et al., 1999) for a diverse set of organic chemicals found the bond method more accurate than the group method.
Bond Est : 4.14E-005 atm-m3/mole (4.19E+000 Pa-m3/mole)
Group Est: 3.38E-005 atm-m3/mole (3.42E+000 Pa-m3/mole)
Class |
Bond Contribution Description |
comment |
value |
Hydrogen |
14 Hydrogen to Carbon (aromatic) Bonds |
|
-2.1601 |
Fragment |
18 Car-Car |
|
4.4847 |
Fragment |
2 Car-Car Ring-to-Ring (biphenyl-type) |
|
0.4471 |
Result |
Bond estimation method for LWAPC value |
Total |
2.772 |
HENRYs LAW CONSTANT at 25 °C |
4.14E-005 atm-m³/mol |
||
1.69E-003 unitless |
|||
4.19E+000 Pa-m³/mol |
|||
The data refer to the uncharged molecule
GroupContribution Description |
comment |
value |
|
14 Car-H (Car)(Car) |
|
1.54 |
|
4 Car (Car)(Car)(Car) external |
|
1.32 |
|
Result |
Groupestimation method for Log Gamma value |
Total |
2.86 |
HENRYs LAW CONSTANT at 25 °C |
3.38E-005atm-m³/mol |
||
1.38E-003unitless |
|||
3.42E+000Pa-m³/mol |
|||
The data refer to the uncharged molecule
Description of key information
The distribution of m- and o-terphenyl between aqueous solutions and air was determined by calculation. The Henry´s Law Constant of m-terphenyl and o-terphenyl was calculated based on QSAR methods using the computer program from US-EPA (EPIWIN software: HENRYWIN Program v3.20):
At 25 °C a Henry´s Law Constant of 3.22 Pa m3/mol was calculated for m-terphenyl by the QSAR model HENRYWIN v3.20 (Bond Method). For o-terphenyl a Henry´s Law Constant of 4.19 Pa m3/mol was calculated
From the water surface, the substance will not evaporate into the atmosphere.
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 3.8
- at the temperature of:
- 25 °C
Additional information
QSAR-disclaimer
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. Furthermore, according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of the m- and o-terphenyl (Q)SAR results were used for the estimation of the Henry’s Law constant. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
Therefore, further experimental studies on the Henry’s Law Constant are not provided.
Assessment
The bond estimation method gives a value of 3.22 and 4.19 Pa*m³/mol (HENRYWIN Program, v3.20; EPI Suite v4.10; BASF SE, 2013) for m- and o-terphenyl, respectively. The substances are within the applicability domain of the model.
The weighted mean Henry's law constant of 3.80 Pa m³/mL was calculated using the two Koc values derived from the EPIWIN-QSAR-calculations for m-terphenyl and o-terphenyl and taking into account the available percentage (w/w) of the respective isomers in the reaction mass.
It can be concluded that the substance will not evaporate from the water surface into the atmosphere.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
