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Short-term toxicity to aquatic invertebrates

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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:
(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)

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)

Validity criteria fulfilled:
not applicable

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

EC50/LC50 for freshwater invertebrates:
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.