Phosphinylidynetrimethanol

Bioaccumulation: aquatic / sediment

Administrative data

Endpoint:

bioaccumulation: aquatic / sediment

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Justification for type of information:

1. SOFTWARE
EPIWIN v4.1

2. MODEL (incl. version number)
BCFBAF v3.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=P(CO)(CO)CO

Data source

Reference

Reference Type:

other: estimation software

Title:

EPI Suite (v4.1): BCFBAF v3.01 Programm

Author:

US EPA

Year:

2012

Bibliographic source:

United States Environmental Protection Agency, Washington, DC, USA

Materials and methods

Test guideline

Guideline:

other: ECHA Guidance R.6

Principles of method if other than guideline:

The estimation for the bioconcentration factor of the test material was performed with US-EPA software EPWIN/BCFBAFWIN v3.01. Two different models are used: Regression-based estimate (Traditional method) and Arnot-Gobas method, which is based on the mechanistic first principles.

Test material

Test material information

Constituent 1

Reference substance name:

Phosphinylidynetrimethanol

EC Number:

213-924-6

EC Name:

Phosphinylidynetrimethanol

Cas Number:

1067-12-5

Molecular formula:

C3H9O4P

IUPAC Name:

[bis(hydroxymethyl)phosphoryl]methanol

Specific details on test material used for the study:

OCP(=O)(CO)CO

Test organisms

Test organisms (species):

other: Fish, not further specified

Study design

Route of exposure:

other: estimated value

Test type:

other: QSAR

Water / sediment media type:

natural water: freshwater

Test conditions

Details on estimation of bioconcentration:

Using the computer tool BCFBAFWIN v3.01 by US-EPA (EPIWIN) the Bioconcentration Factor (BCF) can be estimated. The following two different models are used: Regression-based estimate (traditional method), based on WSKOWWIN and Arnot-Gobas method, based on mechanistic first principles.

Results and discussion

Bioaccumulation factor

Bioaccumulation factor 1

Type:

BCF

Value:

3.16 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Regression-based estimate (Traditional method), based on WSKOWWIN

Bioaccumulation factor 2

Type:

BCF

Value:

0.893 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Arnot-Gobas method, based on mechanistic first principles

Details on results:

1) Log BCF (regression-based estimate):  0.50  (BCF = 3.16 L/kg wet-wt)

2) Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
         Estimated Log BCF (upper trophic) =  -0.049  (BCF = 0.893 L/kg wet-wt)
         Estimated Log BAF (upper trophic) =  -0.049  (BAF = 0.893 L/kg wet-wt)
         Estimated Log BCF (mid trophic)   =  -0.031  (BCF = 0.9315 L/kg wet-wt)
         Estimated Log BAF (mid trophic)   =  -0.031  (BAF = 0.9315 L/kg wet-wt)
         Estimated Log BCF (lower trophic) =  -0.027  (BCF = 0.9402 L/kg wet-wt)
         Estimated Log BAF (lower trophic) =  -0.027  (BAF = 0.9402 L/kg wet-wt)

3) Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
         Estimated Log BCF (upper trophic) =  -0.049  (BCF = 0.893 L/kg wet-wt)
         Estimated Log BAF (upper trophic) =  -0.049  (BAF = 0.893 L/kg wet-wt)

Applicant's summary and conclusion

Validity criteria fulfilled:

not applicable

Conclusions:

- 3.16 L/kg w.w. based on logPow
- 0.893 L/kg w.w. based on Arnot-Gobas method

Executive summary:

A very low Bioconcentration factor can be predicted with BCFBAF v3.01 (by US EPA), concluding that any potential for bioaccumulation in aquatic organisms can be ruled out:

BCF in fish of 3.16 L/kg w.w. concerning the traditional method (based on the logPow) and 0.893 L/kg w.w. based on the Arnot-Gobas method.