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Ecotoxicological information

Short-term toxicity to fish

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Reference
Endpoint:
short-term toxicity to fish
Type of information:
(Q)SAR
Remarks:
estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Calculation of the LC50 of Propanoic acid, 2-hydroxy, C12-C16 (even numbered) alkyl esters based on the individual QSAR data for the C12-C16 lactates.
Justification for type of information:
1. SOFTWARE: OECD QSAR TOOLBOX
2. MODEL (incl. version number): ECOSAR v1.1 Class-specific Estimations
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: O=C(OCCCCC[CC]CC]CCCCCCC)C(O)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Fish - 96-hr - LC50
- Unambiguous algorithm: not applicable
- Defined domain of applicability: not applicable
- Class Specific LogKow Cut-Offs:
If the log Kow of the chemical is greater than the endpoint specific cut-offs presented below, then no effects at saturation are expected for those endpoints.
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Esters:
Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50)
Maximum LogKow: 6.0 (Fish 14-day LC50; Earthworm LC50)
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Baseline Toxicity SAR Limitations:
Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)

Principles of method if other than guideline:
Calculation of the LC50 of a mixture based on individual LC50 values for the components assuming a similar mode of action.
GLP compliance:
no
Specific details on test material used for the study:
Not applicable
Analytical monitoring:
not required
Details on test solutions:
Not applicable
Test organisms (species):
other: Fish in general.
Test type:
other: Based on QSAR values for Baseline Toxicity
Water media type:
freshwater
Limit test:
no
Total exposure duration:
96 h
Hardness:
No data
Test temperature:
No data
pH:
No data
Dissolved oxygen:
No data
Salinity:
No data
Nominal and measured concentrations:
No data
Details on test conditions:
No data
Reference substance (positive control):
not specified
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
0.32 mg/L
Nominal / measured:
nominal
Conc. based on:
other: equal fractions of lactates
Basis for effect:
mortality
Remarks on result:
other: Ester Class based
Validity criteria fulfilled:
not applicable

Description of key information

Value calculated based on QSAR estimated individual LC50 values for the C12, C14 and C16 lactates being the main constituents of Propanoic acid, 2-hydroxy, C12-C16 (even numbered) alkyl esters.

Key value for chemical safety assessment

LC50 for freshwater fish:
0.32 mg/L

Additional information

Estimation of the LC50 of Propanoic acid, 2-hydroxy, C12-C16 (even numbered) alkyl esters for fish:

Calculated based on QSAR values for Ester Toxicity:

Lactate LC50 1/LC50 f f/LC50
Dodecyl lactate 0.882 1.1338 0.60 0.6803
Tetradecyllactate 0.261 3.8314 0.30 1.1494
Hexadecyllactate 0.076 13.158 0.10 1.3158
Σf/LC50 3.1455

LC50 ofPropanoic acid, 2-hydroxy, C12-C16 (even numbered) alkyl esters 

0.318

f= estimated average fraction of chemical in mixture

Considering the fact that the maximum total concentration of C12 -16 alcohols is <10 % (w/w) and their LC50 values were not significantly lower than those of the lactates, the respective individual LC50 values were not included in the calculation.