Reaction mass of 2,6-bis(1-phenylethyl)phenol and 2,4,6-tris(1-phenylethyl)phenol

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Distribution modelling was done using EPI Suite's Level III Fugaicity Model, a broadly used and accepted QSAR model.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: QSAR

Title:

EPI Suite Level III Fugacity Model

Author:

EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation.

Year:

2000

Bibliographic source:

http://www.epa.gov/opptintr/exposure/pubs/episuite.htm

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

EPI Suite Level III Fugacity Model

Release year:

2 000

Media:

other: air - water - soil - sediment

Test material

Test material information

Constituent 1

Reference substance name:

Reaction mass of 2,4,6-tris(1-phenylethyl)phenol and 2,6-bis(1-phenylethyl) phenol

EC Number:

915-333-5

IUPAC Name:

Reaction mass of 2,4,6-tris(1-phenylethyl)phenol and 2,6-bis(1-phenylethyl) phenol

Results and discussion

Any other information on results incl. tables

The below table shows the % distribution of each of the constituents over the different environmental compartments as estimated by the EpiSuite Level III Fugacity Model.

 

 

Level III Fugacity Model (Mass amount)	TSP (%)	2,6-DSP (%)	2,4-DSP (%)
Air	0.0452	0.0344	0.335
Water	1.24	2.07	2.09
Soil	32.6	35	35.1
Sediment	66.1	62.9	62.8

Applicant's summary and conclusion

Executive summary:

The environmental distribution of the separate constituents is estimated using the EpiSuite Level III Fugacity Model. This is a well-known QSAR software package that is widely used and accepted by both industry and regulatory authorities.

The below table shows the % distribution of each of the constituents over the different environmental compartments as estimated by the EpiSuite Level III Fugacity Model.

 

Level III Fugacity Model (Mass amount)	TSP (%)	2,6-DSP (%)	2,4-DSP (%)
Air	0.0452	0.0344	0.335
Water	1.24	2.07	2.09
Soil	32.6	35	35.1
Sediment	66.1	62.9	62.8

It is to be noted that the distribution over the different compartments is not in line with the results reported in the "Envrionmental risk evaluation report: Styrenated phenol", as published by the UK Environment Agency in 2009. The UK Environment Agency report indicates that the release of MSP, DSP or TSP to all 3 compartments (air, water and soil), will result in the MSP, DSP or TSP ending up for > 97% in the soil, whereas the sediment receives less than 2% for all 3 constituents. The difference in obtained results is probably caused by a difference in the input parameters that are used when running the model.

In any case, both the results described in the current QSAR test report as well as the results reported by the UK Environment Agency demonstrate that the water compartment definitively will not receive a substantial part of the released TSP, and therefore is not to be considered the compartment of highest concern.