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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Ecotoxicological information

Short-term toxicity to fish

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Administrative data

Link to relevant study record(s)

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.
---------------------------------
Esters:
Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50)
Maximum LogKow: 6.0 (Fish 14-day LC50; Earthworm LC50)
---------------------------------
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 (fish)
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

Fresh water fish

Fresh water fish
Effect concentration:
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.