Esterification product of castor oil fatty acids and pentaerythritol

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Remarks:

QSAR BCFBAF v3.01

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:

Modeling report of BCFBAF v3.01, a model contained within EPI-Suite version 4.11, a reliable QSAR model.

Qualifier:

no guideline followed

Principles of method if other than guideline:

Parameter estimation by QSAR, using BCFBAF v3.01, a model within EPI Suite version 4.11, from the U.S. Environmental Protection Agency (EPA), a validated QSAR program which is part of the OECD (Q)SAR Toolbox.

GLP compliance:

no

Remarks:

Not applicable.

Key result

Type:

BCF

Value:

65.74 L/kg

Basis:

other:

Remarks:

BCFBAF v3.01 prediction

Calculation basis:

other: (Q)SAR prediction

Remarks on result:

other:

Remarks:

Bioconcentration Factor based on QSAR/QSPR prediction

BCFBAF Program (v3.01) Results:

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

SMILES : O=C(OCC(CO)(CO)CO)CCCCCCCC=CCC(O)CCCCCC

CHEM : 9-Octadecenoic acid, 12-hydroxy-, 3-hydroxy-2,2-bis(hydroxymethyl)pro

pyl ester, R-(Z) -MOL FOR: C23 H44 O6

MOL WT : 416.60

--------------------------------- BCFBAF v3.01 --------------------------------Summary Results:

Log BCF (regression-based estimate): 1.82 (BCF = 65.7 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0268 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.09 (BAF = 12.2 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.34

Page 10

EPISuite CO PE Ester (CAS #78-22-8)

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

Alkyl chains (8+ -CH2- groups) -1.374

Estimated Log BCF = 1.818 (BCF = 65.74 L/kg wet-wt)

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

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

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

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

Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341

Frag | 4 | Aliphatic alcohol [-OH] | -0.0616 | -0.2462

Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605

Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984

Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451

Frag | 17 | -CH2- [linear] | 0.0242 | 0.4112

Frag | 1 | -CH- [linear] | -0.1912 | -0.1912

Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.1977

Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000

L Kow| * | Log Kow = 5.34 (KowWin estimate) | 0.3073 | 1.6420

MolWt| * | Molecular Weight Parameter | | -1.0683

Const| * | Equation Constant | | -1.5371

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

RESULT | LOG Bio Half-Life (days) | | -1.5717

RESULT | Bio Half-Life (days) | | 0.02681

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

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

Biotransformation Rate Constant:

kM (Rate Constant): 25 /day (10 gram fish) **

kM (Rate Constant): 14.06 /day (100 gram fish) **

kM (Rate Constant): 7.906 /day (1 kg fish) **

kM (Rate Constant): 4.446 /day (10 kg fish) **

** Predicted value exceeds theoretical whole body maximum value.

kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish

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

Estimated Log BCF (upper trophic) = 1.087 (BCF = 12.21 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 1.087 (BAF = 12.21 L/kg wet-wt)

Estimated Log BCF (mid trophic) = 1.217 (BCF = 16.47 L/kg wet-wt)

Estimated Log BAF (mid trophic) = 1.218 (BAF = 16.54 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 1.257 (BCF = 18.07 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 1.299 (BAF = 19.91 L/kg wet-wt)

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

Estimated Log BCF (upper trophic) = 4.116 (BCF = 1.306e+004 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 5.576 (BAF = 3.764e+005 L/kg wet-wt)

Validity criteria fulfilled:

yes

Remarks:

Validated QSAR, part of the OECD (Q)SAR Toolbox

Conclusions:

The estimated log BCF for the substance was 1.82 (estimated BCF = 65.7 L/kg wet weight).

Description of key information

The estimated bioconcentration factor (BCF) for the substance was BCF = 65.74 L/kg wet weight (log Koc = 1.818), based on QSAR modeling.

Key value for chemical safety assessment

BCF (aquatic species):

65.7 L/kg ww

Additional information

The bioconcentration factor (BCF) was estimated by BCFBAF v3.01, a model within Estimation Programs Interface Suite™ for Microsoft ® Windows, v4.11. This estimated BCF is useful to evaluate the potential for bioaccumulation in both aquatic and terrestrial habitats. The estimated BCF (65.7 L/kg wet weight) indicated that this substance does not pose a concern for bioaccumulation.