Reaction products of alcohols, C11-14-iso, C13 rich and phosphorus pentoxide

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

(Q)SAR

Adequacy of study:

supporting 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

Type:

BCF

Value:

869 L/kg

Basis:

other: calculation

Calculation basis:

other: regression based estimate

SMILES : CCCC(C)CC(C)CC(C)CCOP(=O)(O)O

CHEM :

MOL FOR: C13 H29 O4 P1

MOL WT : 280.35

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 2.94 (BCF = 869 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.661 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.43 (BAF = 268 L/kg wet-wt)

=============================

BCF (Bioconcentration Factor):

=============================

Log Kow (estimated) : 4.96

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.96

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 2.939 (BCF = 868.7 L/kg wet-wt)

===========================================================

Whole Body Primary Biotransformation Rate Estimate for Fish:

===========================================================

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804

Frag | 6 | -CH2- [linear] | 0.0242 | 0.1451

Frag | 3 | -CH- [linear] | -0.1912 | -0.5737

L Kow| * | Log Kow = 4.96 (KowWin estimate) | 0.3073 | 1.5241

MolWt| * | Molecular Weight Parameter | | -0.7189

Const| * | Equation Constant | | -1.5371

============+============================================+=========+=========

RESULT | LOG Bio Half-Life (days) | | -0.1800

RESULT | Bio Half-Life (days) | | 0.6606

NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |

============+============================================+=========+=========

Biotransformation Rate Constant:

kM (Rate Constant): 1.049 /day (10 gram fish)

kM (Rate Constant): 0.59 /day (100 gram fish)

kM (Rate Constant): 0.3318 /day (1 kg fish)

kM (Rate Constant): 0.1866 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

Estimated Log BCF (upper trophic) = 2.428 (BCF = 267.9 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 2.429 (BAF = 268.4 L/kg wet-wt)

Estimated Log BCF (mid trophic) = 2.552 (BCF = 356.9 L/kg wet-wt)

Estimated Log BAF (mid trophic) = 2.570 (BAF = 371.2 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 2.588 (BCF = 387.6 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 2.673 (BAF = 470.7 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

Estimated Log BCF (upper trophic) = 3.866 (BCF = 7347 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 4.965 (BAF = 9.217e+004 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

A calculation with EPIWIN BCFBAF v3.01 shows a Log BCF (regression-based estimate) of 2.94 (BCF 869 L/kg wet-wt). Arnold-Gobas BCF & BAF Methods (including biotransformation rate estimates) shows a BCF between 267.9 and 470.7 L/kg wet-wt.

Description of key information

A calculation with EPIWIN BCFBAF v3.01 shows a Log BCF (regression-based estimate) of 2.94 (BCF 869 L/kg wet-wt). Arnold-Gobas BCF & BAF Methods (including biotransformation rate estimates) shows a BCF between 267.9 and 470.7 L/kg wet-wt.

Key value for chemical safety assessment

BCF (aquatic species):

470.7 L/kg ww