Hexyl salicylate

Bioaccumulation: aquatic / sediment

Administrative data

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

1982

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

This data was taken from the Handbook of Chemical Property Estimation Methods which describes the methods used for estimating bioconcentration factors in aquatic organisms. These methods are based on data from laboratory experiments that were designed to maintain relatively constant amounts of the chemical in the water environment, and where equilibrium concentrations of the chemical could be ascertained. This handbook is well recognised and reliable.

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to same study

Cross-reference 2

Reason / purpose for cross-reference:

reference to other study

Data source

Reference

Reference Type:

review article or handbook

Title:

Handbook of Chemical Property Estimation Methods: Environmental Behavior of Organic Compounds

Author:

Lyman, W.J., Rosenblatt, D.H. and Reehl, W.J.

Year:

1982

Bibliographic source:

Handbook of Chemical Property Estimation Methods: Environmental Behavior of Organic Compounds

Materials and methods

Test guideline

Qualifier:

no guideline required

Principles of method if other than guideline:

This data was taken from the Handbook of Chemical Property Estimation Methods which describes the methods used for estimating bioconcentration factors in aquatic organisms. These methods are based on data from laboratory experiments that were designed to maintain relatively constant amounts of the chemical in the water environment, and where equilibrium concentrations of the chemical could be ascertained.

GLP compliance:

no

Remarks:

not required

Test material

Test material information

Constituent 1

Reference substance name:

Hexyl salicylate

EC Number:

228-408-6

EC Name:

Hexyl salicylate

Cas Number:

6259-76-3

Molecular formula:

C13H18O3

IUPAC Name:

hexyl salicylate

Details on test material:

- Name of test material (as cited in study report): Hexyl Salicylate

Specific details on test material used for the study:

Details on properties of test surrogate or analogue material (migrated information):
Not relevant

Radiolabelling:

no

Sampling and analysis

Details on sampling:

Not relevant

Test solutions

Vehicle:

no

Details on preparation of test solutions, spiked fish food or sediment:

Not relevant

Test organisms

Test organisms (species):

other: Please see below

Details on test organisms:

Calculations are based on the following species: Fathead minnow, Bluegill sunfish, Rainbow trout and Mosquito fish

Study design

Route of exposure:

aqueous

Test type:

flow-through

Water / sediment media type:

not specified

Test conditions

Hardness:

Estimation by Calculation

Test temperature:

Estimation by Calculation

pH:

Estimation by Calculation

Dissolved oxygen:

Estimation by Calculation

TOC:

Estimation by Calculation

Salinity:

Estimation by Calculation

Details on test conditions:

Estimation by Calculation

Nominal and measured concentrations:

Estimation by Calculation

Reference substance (positive control):

not required

Remarks:

Estimation by Calculation

Details on estimation of bioconcentration:

BASIS FOR CALCULATION OF BCF

Log Kow = 5.5 (Rudio 1996)
Equation: Log BCF = 0.76 Log Kow - 0.23 (Equation no 5.2 - Handbook of Chemical Estimation Methods)

Log BCF = 3.95
BCF = 8913

Results and discussion

Bioaccumulation factor

Type:

BCF

Value:

8 913 L/kg

Basis:

other: QSAR calculated from LogKow

Details on kinetic parameters:

Please see Table 1 for full calculation

Metabolites:

Not relevant

Results with reference substance (positive control):

Not relevant

Details on results:

Please see Table 1 for full calculation

Reported statistics:

Please see Table 1 for full calculation

Any other information on results incl. tables

Table 1: results

Molecular Weight

Log K(ow)

Log (l/s)

l/s (l/mol)

S (mol/L)

S (mg/L)

Log BCF calc.

BCF

Bioaccumulation Significant?

S measured mg/L

Vp mmHg at 20°C

VOC defined as vp >0.076 mm Hg

HLC calc Pa m3/mol

HLC Quoted/measured Pa m3/mol

Ex Croner Env

LogKoc calc

Koc calc

Koc quoted/measured

Interpretation of Koc

Log Koc calc

Koc calc

222

5.5

5.05

1.13E+05

8.88E-06

2

3.95

8913

Y

2.0

0.01

N

150.1

H

5.15

1E+04

3.5E+04   (Based on BAC & HCA)

H

3.5

2981

Applicant's summary and conclusion

Validity criteria fulfilled:

not applicable

Remarks:

Estimation by calculation

Conclusions:

The log BCF value of Hexyl Salicylate is 3.95 according to calculations described in the handbook of calculations.

Executive summary:

Data was taken from the Handbook of Chemical Property Estimation Methods which describes the methods used for estimating bioconcentration factors in aquatic organisms. These methods are based on data from laboratory experiments that were designed to maintain relatively constant amounts of the chemical in the water environment, and where equilibrium concentrations of the chemical could be ascertained.

Using the logKow figure determined by Rudio (1996) of 5.5, a BCF was derived using the equation described in the Handbook of Chemical Property Estimation Methods.The Log BCF was estimated to be 3.95 (BCF = 8913).

Due to the readily biodegradable nature of hexyl salicylate, exposure to the aquatic environment will be limited. Its readily biodegradable nature will also mean that the BCF will be lower than that estimated from the Log Kow as the substance is expected to be metabolised by aquatic organisms.

Further calculations were performed using the current version of the BCFBAF model within the EPA's Epiweb program (http://www.epa.gov/opptintr/exposure/pubs/episuite.htm). This uses a slightly different formula to estimate BCF to that described in the handbook of calculations resulting in an estimated BCF of 1977. In addition to this, the model estimates the biotransformation half life as 0.24 days and uses this to refine the BCF estimates. These additional calculations estimate Log BCF in the range 1.99 to 2.17 (BCF = 98 to 148).

In view of the above considerations and the requirement to avoid unnecessary animal testing, no further studies are proposed.