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Environmental fate & pathways

Phototransformation in air

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Reference
Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Results derived from a valid (Q)SAR model and presumably falling into its applicability domain, with adequate and reliable documentation / justification.
Remarks:
As the substance is a tertiary amine, the estimation may be highly uncertain.
Justification for type of information:
1. SOFTWAREEstimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)2. MODEL (incl. version number)AOP v1.923. 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 phototransformation in air 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 using AOPWIN v1.92
GLP compliance:
no
Specific details on test material used for the study:
- Other: SMILEScode: OCCN(c(cccc1)c1)CCO
Estimation method (if used):
PHOTOCHEMICAL REACTION WITH OH RADICALS- Concentration of OH radicals: 500000- Degradation rate constant: 176.25E-12 cm³/molecule-sec- Temperature for which rate constant was calculated: 25 °C- Computer programme: SRC AOP v1.92- Calculated t 1/2 is based on a 24 h day
Key result
DT50:
2.185 h
Test condition:
half-life calculated for the following conditions: sensitizer for indirect photolysis: OH; 0.5 E06 OH/cm³, 24h day; substance presumably within applicability domain

Estimate refers to the uncharged molecule.

Hydrogen Abstraction      

 29.4098 E-12 cm3/molecule-sec

Reaction with N, S and -OH

  0.2800 E-12 cm3/molecule-sec

Addition to Triple Bonds  

  0.0000 E-12 cm3/molecule-sec

Addition to Olefinic Bonds

  0.0000 E-12 cm3/molecule-sec

**Addition to Aromatic Rings

 146.5548 E-12 cm3/molecule-sec

Addition to Fused Rings   

  0.0000 E-12 cm3/molecule-sec

 

 

OVERALL OH Rate Constant

 176.2446 E-12 cm3/molecule-sec

HALF-LIFE

    0.091 Days (24-hr day; 0.5E6 OH/cm3)

HALF-LIFE

    2.185 Hrs

Description of key information

After evaporation or exposure to the air, the product will be rapidly degraded by photochemical processes.

Key value for chemical safety assessment

Half-life in air:
2.185 h
Degradation rate constant with OH radicals:
0 cm³ molecule-1 s-1

Additional information

The phototransformation in air was calculated for phenyldiethanolamine (CAS 120-07-0) with AOPWIN v1.92, implemented in EPISuite v4.11. Based on an estimated OH radical rate constant of 176.25E-12 cm³/(molecule*sec), the half-life was calculated to be 2.185 h; for this calculation a 24 -hour day as well as a sensitizer-concentration (OH-radicals) of 500,000 molecules/cm³ were assumed (BASF SE, 2016).

 

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.

 

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 phenyldiethanolamine (Q)SAR results were used for phototransformation in air. 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 phototransformation in air are not provided.