Fatty acids, C16-18 and C18-unsatd., compds. with triethanolamine

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation: aquatic / sediment

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Remarks:

BCF was estimated using the BCFBAF™ v3.01 module of EPI Suite™ v.4.01. Formerly called BCFWIN™, this program estimates the fish bioconcentration factor and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors, and is analogous to the WSKOWWIN™ method. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The Estimation Programs Interface EPI Suite™ was developed by the US Environmental Protection Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC). It is a screening-level tool, intended for use in applications such as to quickly screen chemicals for release potential and "bin" chemicals by priority for future work. Estimated values should not be used when experimental (measured) values are available. EPI Suite™ cannot be used for all chemical substances. The intended application domain is organic chemicals. Inorganic and organometallic chemicals generally are outside the domain. As the substance is an organic chemical, the application of EPI Suite is rendered valid.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

no guideline required

Principles of method if other than guideline:

QSAR

GLP compliance:

no

Type:

BCF

Value:

70.8 L/kg

Remarks on result:

other: BCF estimation based on regression method by the BCFBAF™ v3.01 module of EPI Suite™ v.4.11

Type:

BAF

Value:

88.3 L/kg

Remarks on result:

other: BAF estimation based on regression method by the BCFBAF™ v3.01 module of EPI Suite™ v.4.11

Conclusions:

BCF is 70.8 L/kg based on the regression method using the BCFBAF™ v3.01 module of EPI Suite™ v.4.11. BAF is 88.3 L/kg based on Arnot Gobas using the BCFBAF™ v3.01 module of EPI Suite™ v.4.11.

Executive summary:

BCF was estimated using the BCFBAF™ v3.01 module of EPI Suite™ v.4.11. BCFBAF™: Formerly called BCFWIN™, this program estimates fish bioconcentration factor and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors, and is analogous to the WSKOWWIN™ method. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The regression based method yielded the following BCF value: 70 .8 L/kg wet weight (log BCF 1.85). BAF was calculated based on Arnot -Gobas as 88.3 L/kg (log BAF 1.95).

Description of key information

The BCF was calculated by QSAR BCFBAF v.3.01 (EPI Suite™ v.4.11). BAF was calculated by using the same QSAR.

Key value for chemical safety assessment

BCF (aquatic species):

70.8 L/kg ww

Additional information

The corresponding log BCF value is 1.85. BAF was calculated as 88.3 L/kg (log BAF 1.95). As the substance structures fall within the intended use of the applied QSAR (organic chemicals), the result of the calculations are considered conclusive.