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EC number: 947-574-7 | CAS number: -
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Calculation of the weighed LC50 of C12-C16 lactates.based on the individual QSAR data for C12, C14 and C16 lactate.
- Justification for type of information:
- 1. SOFTWARE: QSAR Toolbox v. 3.2
2. MODEL (incl. version number): ECOSAR v1.1 Class-specific Estimations
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
O=C(OCCCCCCCCCCCC)C(O)C
O=C(OCCCCCCCCCCCCCC)C(O)C
O=C(OCCCCCCCCCCCCCCCC)C(O)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL:
The model uses measured data to predict toxicity of chemicals lacking data by using Structure Activity Relationships (SARs) and Quantitative Structure Activity Relationships (QSARs) that estimate a chemical's acute (short-term) toxicity and, when data are available, chronic (long-term or delayed) toxicity. ECOSAR contains a library of chemical class-based QSARs for predicting aquatic toxicity along with an expert decision tree for selecting the appropriate chemical class. - Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- 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
- Test organisms (species):
- Daphnia magna
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 0.43 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- other: Combination of C12, C14, C16 lactates at equal concentrations.
- Basis for effect:
- mortality
- Key result
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 0.118 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- other: Combination of C12, C14, C16 lactates at equal concentrations.
- Basis for effect:
- mortality
- Validity criteria fulfilled:
- not applicable
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Result based on an internationally accepted QSAR tool.
- Justification for type of information:
- 1. SOFTWARE
: QSAR Toolbox v. 3.2
2. MODEL (incl. version number): ECOSAR v1.1 Class-specific Estimations
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
O=C(OCCCCCCCCCCCC)C(O)C
O=C(OCCCCCCCCCCCCCC)C(O)C
O=C(OCCCCCCCCCCCCCCCC)C(O)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The model uses measured data to predict toxicity of chemicals lacking data by using Structure Activity Relationships (SARs) and Quantitative Structure Activity Relationships (QSARs) that estimate a chemical's acute (short-term) toxicity and, when data are available, chronic (long-term or delayed) toxicity. ECOSAR contains a library of chemical class-based QSARs for predicting aquatic toxicity along with an expert decision tree for selecting the appropriate chemical class.
- Principles of method if other than guideline:
- ECOSAR (Ecological Structure Activity Relationships) predicts the potential toxicity of industrial chemicals to organisms living in the water body to which the chemicals are discharged.
- GLP compliance:
- no
- Test organisms (species):
- Daphnia magna
- Test type:
- not specified
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 1.368 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Remarks:
- n-dodecyl lactate
- Basis for effect:
- mortality
- Remarks on result:
- other: ECOSAR Class Esters
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 0.669 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Remarks:
- n-dodecyl lactate
- Basis for effect:
- mortality
- Remarks on result:
- other: Neutral Organic SAR (Baseline Toxicity)
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 0.364 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Remarks:
- tetradecyl lactate
- Basis for effect:
- mortality
- Remarks on result:
- other: ECOSAR Class Esters
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 0.117 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Remarks:
- tetradecyl lactate
- Basis for effect:
- mortality
- Remarks on result:
- other: Neutral Organic SAR (Baseline Toxicity)
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 0.096 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Remarks:
- hexadecyl lactate
- Basis for effect:
- mortality
- Remarks on result:
- other: ECOSAR Class Esters
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 0.02 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Remarks:
- Hexadecyl lactate
- Basis for effect:
- mortality
- Remarks on result:
- other: Neutral Organic SAR (Baseline Toxicity)
- Validity criteria fulfilled:
- not applicable
Referenceopen allclose all
From the EPIWIN Reports:
n-dodecyl lactate
Predicted
ECOSAR Class Esters Organism Duration End Pt mg/L (ppm)
=========================== ================== ========
Esters : Daphnid 48-hr LC50 1.368
=========================== ================== ========
Neutral Organic SAR
(Baseline Toxicity) : Daphnid 48-hr LC50 0.669
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)
Baseline Toxicity SAR Limitations:
Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)
tetradecyl lactate
Predicted
ECOSAR Class Esters Organism Duration End Pt mg/L (ppm)
=========================== ================== ========
Esters : Daphnid 48-hr LC50 0.364
=========================== ================== ========
Neutral Organic SAR
(Baseline Toxicity) : Daphnid 48-hr LC50 0.117
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)
Baseline Toxicity SAR Limitations:
Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)
hexadecyl lactate
ECOSAR Class Esters Organism Duration End Pt mg/L (ppm)
=========================== ================== ========
Esters : Daphnid 48-hr LC50 0.096
=========================== ================== ========
Neutral Organic SAR
(Baseline Toxicity) : Daphnid 48-hr LC50 0.020
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)
Baseline Toxicity SAR Limitations:
Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)
Description of key information
Value calculated based on ECOSAR estimated individual EC50 values for the C12, C14 and C16 lactates being the main constituents of Propanoic acid, 2 -hydroxy, C12 -C16 (even numbered) alkyl esters.
Based on the ester class, the weighed 48h-LC50 was 0.434 mg/L, whereas baseline toxicity (48h-LC50) was 0.118 mg/L. Considering the worst case, the key value equals the baseline toxicity value.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 0.12 mg/L
Additional information
Estimation of the LC50 of Propanoic acid, 2-hydroxy, C12-C16 (even numbered) alkyl esters for aquatic invertebrates:
Assumption: Similar Mode of Action for C12-16 lactates
f=fraction of chemical in mixture
LC50 based on esters
Calculation:
| f | LC50 | 1/LC50 | f/LC50 | |
| C12-lactate | 0.6 | 1.368 | 0.731 | 0.4386 |
| C14-lactate | 0.3 | 0.364 | 2.747 | 0.8242 |
| C16-lactate | 0.1 | 0.096 | 10.417 | 1.0417 |
| Σf/LC50 | 2.3044 | |||
| LC50 - Propanoic acid, 2-hydroxy, C12-C16 (even numbered) alkyl esters | 0.434 | mg/L | ||
Estimation of the LC50 of Propanoic acid, 2-hydroxy, C12-C16 (even numbered) alkyl esters for aquatic invertebrates:
Assumption: Similar Mode of Action for C12-16 lactates
f=fraction of chemical in mixture
LC50 based on Neutral Organic SAR (Baseline Toxicity)
Calculation:
| f | LC50 | 1/LC50 | f/LC50 | |
| C12-lactate | 0.6 | 0.669 | 1.495 | 0.8969 |
| C14-lactate | 0.3 | 0.117 | 8.547 | 2.5641 |
| C16-lactate | 0.1 | 0.020 | 50.000 | 5.000 |
| Σf/LC50 | 8.4610 | |||
| LC50 - Propanoic acid, 2-hydroxy, C12-C16 (even numbered) alkyl esters | 0.118 | mg/L | ||
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.
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