Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Henry's Law constant

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
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:
1. SOFTWAREEstimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)2. MODEL (incl. version number)HENRYWIN v3.203. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODELSee section 'Test Material'.4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL See attached QMRF.5. APPLICABILITY DOMAINSee 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.
Qualifier:
no guideline followed
Principles of method if other than guideline:
Calculation of Henry's Law Constant. Software used: SRC HENRYWIN v3.20: Bond estimation method
GLP compliance:
no
Specific details on test material used for the study:
- Other: SMILEScode: OCCN(c(cccc1)c1)CCO
Key result
H:
0 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: The substance is within the applicability domain of the model.

Result table for Bond Contribution method from HENRYWIN v3.20

CLASS 

    BOND CONTRIBUTION DESCRIPTION          

 COMMENT

 VALUE

HYDROGEN

  8 Hydrogen to Carbon (aliphatic) Bonds  

        

 -0.9574

HYDROGEN

  5 Hydrogen to Carbon (aromatic) Bonds   

        

 -0.7715

HYDROGEN

  2 Hydrogen to Oxygen Bonds              

        

 6.4635

FRAGMENT

  2 C-C                                   

        

 0.2326

FRAGMENT

  2 C-N                                   

        

 2.6020

FRAGMENT

  2 C-O                                   

        

 2.1709

FRAGMENT

  6 Car-Car                               

        

 1.5828

FRAGMENT

  1 Car-N                                 

        

 0.7304

FACTOR  

  1 Additional aliphatic alcohol -OH(s)   

        

 -3.0000

FACTOR  

  1 Di-N-substituted N (to aromatic)      

        

 -0.9700

RESULT  

   BOND ESTIMATION METHOD for LWAPC VALUE  

 TOTAL 

 8.083

HENRYs LAW CONSTANT at 25 deg C

= 2.02E-010 atm-m3/mole

= 8.25E-009 unitless

= 2.05E-005 Pa-m3/mole

Description of key information

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):
0
at the temperature of:
25 °C

Additional information

The Henry’s Law Constant was calculated by the bond estimation method of HENRYWIN v3.20 (EPISuite v 4.11) to be 2.05E-05 Pa m³/mol. The estimation refers to the uncharged molecule. The substance is within the applicability domain of the model. Based on the calculated data the substance is not expected to evaporate into the atmosphere from the water surface.

 

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 2,2'-phenyliminodiethanol (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.