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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:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
The short-term toxicity to aquatic invertebrates is estimated based on EPI Suite, ECOSAR v1.11. Two models are available, the estimation from the class (Amides) and the Baseline Toxicity (neutral organic structure activity relationship).
Principles of method if other than guideline:
The short-term toxicity to aquatic invertebrates is estimated based on EPI Suite, ECOSAR v1.11. Two models are available, the estimation from the class (Amides) and the Baseline Toxicity (neutral organic structure activity relationship).
GLP compliance:
no
Specific details on test material used for the study:
Calculation is based on the structure of the test material.
- Name of test material (as cited in study report): Octadecanamide, N,N -1,2-ethanediylbis[12-hydroxy-
Analytical monitoring:
not required
Vehicle:
not specified
Test organisms (species):
other aquatic crustacea: Daphnid, not specified
Test type:
other: estimation by calculation
Water media type:
not specified
Total exposure duration:
48 h
Duration:
48 h
Dose descriptor:
LC50
Remarks:
(Class: Amides)
Effect conc.:
0 mg/L
Nominal / measured:
not specified
Conc. based on:
not specified
Basis for effect:
other: estimation by calculation
Remarks on result:
other: Note: Chemical may not be soluble enough to measure this predicted effect.
Duration:
48 h
Dose descriptor:
LC50
Remarks:
(Neutral Organic SAR)
Effect conc.:
0 mg/L
Nominal / measured:
not specified
Conc. based on:
not specified
Basis for effect:
other: estimation by calculation
Remarks on result:
other: Note: Chemical may not be soluble enough to measure this predicted effect.

ECOSAR Program (v1.11) Results:

===============================

ECOSAR Version 1.11 Results Page

 

SMILES : O=C(NCCNC(=O)CCCCCCCCCCC(O)CCCCCC)CCCCCCCCCCC(O)CCCCCC

CHEM  : Octadecanamide, N,N -1,2-ethanediylbis[12-hydroxy-

CAS Num:

ChemID1:

MOL FOR: C38 H76 N2 O4

MOL WT : 625.04

Log Kow: 11.311    (EPISuite Kowwin v1.68 Estimate)

Log Kow:           (User Entered)

Log Kow:           (PhysProp DB exp value - for comparison only)

Melt Pt:           (User Entered for Wat Sol estimate)

Melt Pt:           (deg C, PhysProp DB exp value for Wat Sol estimate)

Wat Sol: 2.409E-008 (mg/L, EPISuite WSKowwin v1.43 Estimate)

Wat Sol:           (User Entered)

Wat Sol:           (PhysProp DB exp value)

 

 

--------------------------------------

Values used to Generate ECOSAR Profile

--------------------------------------

Log Kow: 11.311    (EPISuite Kowwin v1.68 Estimate)

Wat Sol: 2.409E-008 (mg/L, EPISuite WSKowwin v1.43 Estimate)

------------------------------

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.

 

Amides :

-------

Maximum LogKow: >8.5 (LC50)

Maximum LogKow: >8.0 (EC50,ChV)

 

Baseline Toxicity SAR Limitations:

---------------------------------

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)

Maximum LogKow: 6.4 (Green Algae EC50)

Maximum LogKow: 8.0 (ChV)

Note: Chemical may not be soluble enough to measure this predicted effect. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.

Validity criteria fulfilled:
not applicable
Conclusions:
The calculated EC50 (48 h) for daphnids of 12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)ethyl]octadecanamide is 6.19E-7 mg/L based on ECOSAR class Amides. The predicted EC50 (48 h) for the baseline toxicity (Neutral Organic SAR) is 2.99E-6 mg/L. The chemical may not be soluble enough to measure this predicted effect.
Executive summary:

The short-term toxicity to daphnids of 12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)ethyl]octadecanamide is calculated by ECOSAR (v1.11), using EPI Suite. The calculated EC50 (48 h) is 6.19E-7 mg/L based on ECOSAR class Amides. The predicted EC50 (48 h) for the baseline toxicity (Neutral Organic SAR) is 2.99E-6 mg/L. These values reflect high toxicity. However, the chemical may not be soluble enough to measure this predicted effect. Nevertheless, the estimation by calculation only provides an approximation and cannot replace empirical studies. The EPA recommends that EPI Suite is a screening-level tool and should not be used if acceptable measured values are available.

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:
accepted calculation method
Justification for type of information:
The short-term toxicity to aquatic invertebrates is estimated based on EPI Suite, ECOSAR v1.11. Two models are available, the estimation from the class (Amides) and the Baseline Toxicity (neutral organic structure activity relationship).
Principles of method if other than guideline:
The short-term toxicity to aquatic invertebrates is estimated based on EPI Suite, ECOSAR v1.11. Two models are available, the estimation from the class (Amides) and the Baseline Toxicity (neutral organic structure activity relationship).
GLP compliance:
no
Specific details on test material used for the study:
Calculation is based on the structure of the test material.
- Name of test material (as cited in study report): N,N'-(Benzene-1,3-diyldimethanediyl)bis(12-hydroxyoctadecanamide)
Analytical monitoring:
not required
Vehicle:
not specified
Test organisms (species):
other aquatic crustacea: Daphnid, not specified
Test type:
other: estimation by calculation
Water media type:
not specified
Total exposure duration:
48 h
Duration:
48 h
Dose descriptor:
LC50
Remarks:
(Class: Amides)
Effect conc.:
0 mg/L
Nominal / measured:
not specified
Conc. based on:
not specified
Basis for effect:
other: estimation by calculation
Remarks on result:
other: Note: Chemical may not be soluble enough to measure this predicted effect.
Duration:
48 h
Dose descriptor:
LC50
Remarks:
(Neutral Organic SAR)
Effect conc.:
0 mg/L
Nominal / measured:
not specified
Conc. based on:
not specified
Basis for effect:
other: estimation by calculation
Remarks on result:
other: Note: Chemical may not be soluble enough to measure this predicted effect.

ECOSAR Program (v1.11) Results:

===============================

ECOSAR Version 1.11 Results Page

 

SMILES : CCCCCCC(CCCCCCCCCCC(=O)NCc1cc(ccc1)CNC(=O)CCCCCCCCCCC(CCCCCC)O)O

CHEM  : N,N'-(Benzene-1,3-diyldimethanediyl)bis(12-hydroxyoctadecanamide)

CAS Num:

ChemID1:

MOL FOR: C44 H80 N2 O4

MOL WT : 701.14

Log Kow: 13.075    (EPISuite Kowwin v1.68 Estimate)

Log Kow:           (User Entered)

Log Kow:           (PhysProp DB exp value - for comparison only)

Melt Pt:           (User Entered for Wat Sol estimate)

Melt Pt:           (deg C, PhysProp DB exp value for Wat Sol estimate)

Wat Sol: 2.351E-010 (mg/L, EPISuite WSKowwin v1.43 Estimate)

Wat Sol:           (User Entered)

Wat Sol:           (PhysProp DB exp value)

 

 

--------------------------------------

Values used to Generate ECOSAR Profile

--------------------------------------

Log Kow: 13.075    (EPISuite Kowwin v1.68 Estimate)

Wat Sol: 2.351E-010 (mg/L, EPISuite WSKowwin v1.43 Estimate)

 

------------------------------

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.

 

Amides :

-------

Maximum LogKow: >8.5 (LC50)

Maximum LogKow: >8.0 (EC50,ChV)

 

Baseline Toxicity SAR Limitations:

---------------------------------

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)

Maximum LogKow: 6.4 (Green Algae EC50)

Maximum LogKow: 8.0 (ChV)

Note: Chemical may not be soluble enough to measure this predicted effect. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES)are reported.

Validity criteria fulfilled:
not applicable
Conclusions:
The calculated EC50 (48 h) for daphnids of N,N'-[1,3-Phenylenebis(methylene)bis[12-hydroxyoctadecanamide] is 1.69E-8 mg/L based on ECOSAR class Amides. The predicted EC50 (48 h) for the baseline toxicity (Neutral Organic SAR) is 1.03E-7 mg/L. The chemical may not be soluble enough to measure this predicted effect.
Executive summary:

The short-term toxicity to daphnids of N,N'-[1,3-Phenylenebis(methylene)bis[12-hydroxyoctadecanamide] is calculated by ECOSAR (v1.11), using EPI Suite. The calculated EC50 (48 h) is 1.69E-8 mg/L based on ECOSAR class Amides. The predicted EC50 (48 h) for the baseline toxicity (Neutral Organic SAR) is 1.03E-7 mg/L. These values reflect high toxicity. However, the chemical may not be soluble enough to measure this predicted effect. Nevertheless, the estimation by calculation only provides an approximation and cannot replace empirical studies. The EPA recommends that EPI Suite is a screening-level tool and should not be used if acceptable measured values are available.

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:
accepted calculation method
Justification for type of information:
The short-term toxicity to aquatic invertebrates is estimated based on EPI Suite, ECOSAR v1.11. Two models are available, the estimation from the class (Amides) and the Baseline Toxicity (neutral organic structure activity relationship).
Principles of method if other than guideline:
The short-term toxicity to aquatic invertebrates is estimated based on EPI Suite, ECOSAR v1.11. Two models are available, the estimation from the class (Amides) and the Baseline Toxicity (neutral organic structure activity relationship).
GLP compliance:
no
Specific details on test material used for the study:
Calculation is based on the structure of the test material.
- Name of test material (as cited in study report): Octadecanamide, N,N'-1,6-hexanediylbis 12-hydroxy-
Analytical monitoring:
not required
Vehicle:
not specified
Test organisms (species):
other aquatic crustacea: Daphnid, not specified
Test type:
other: estimation by calculation
Water media type:
not specified
Total exposure duration:
48 h
Duration:
48 h
Dose descriptor:
LC50
Remarks:
(Class: Amides)
Effect conc.:
0 mg/L
Nominal / measured:
not specified
Conc. based on:
not specified
Basis for effect:
other: estimation by calculation
Remarks on result:
other: Note: Chemical may not be soluble enough to measure this predicted effect.
Duration:
48 h
Dose descriptor:
LC50
Remarks:
(Neutral Organic SAR)
Effect conc.:
0 mg/L
Nominal / measured:
not specified
Conc. based on:
not specified
Basis for effect:
other: estimation by calculation
Remarks on result:
other: Note: Chemical may not be soluble enough to measure this predicted effect.

ECOSAR Program (v1.11) Results:

===============================

ECOSAR Version 1.11 Results Page

 

SMILES : O=C(NCCCCCCNC(=O)CCCCCCCCCCC(O)CCCCCC)CCCCCCCCCCC(O)CCCCCC

CHEM  : Octadecanamide, N,N'-1,6-hexanediylbis 12-hydroxy-

CAS Num:

ChemID1:

MOL FOR: C42 H84 N2 O4

MOL WT : 681.15

Log Kow: 13.276    (EPISuite Kowwin v1.68 Estimate)

Log Kow:           (User Entered)

Log Kow:           (PhysProp DB exp value - for comparison only)

Melt Pt:           (User Entered for Wat Sol estimate)

Melt Pt:           (deg C, PhysProp DB exp value for Wat Sol estimate)

Wat Sol: 2.153E-010 (mg/L, EPISuite WSKowwin v1.43 Estimate)

Wat Sol:           (User Entered)

Wat Sol:           (PhysProp DB exp value)

 

 

--------------------------------------

Values used to Generate ECOSAR Profile

--------------------------------------

Log Kow: 13.276    (EPISuite Kowwin v1.68 Estimate)

Wat Sol: 2.153E-010 (mg/L, EPISuite WSKowwin v1.43 Estimate)

 

------------------------------

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.

 

Amides :

-------

Maximum LogKow: >8.5 (LC50)

Maximum LogKow: >8.0 (EC50,ChV)

 

Baseline Toxicity SAR Limitations:

---------------------------------

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)

Maximum LogKow: 6.4 (Green Algae EC50)

Maximum LogKow: 8.0 (ChV)

Note: Chemical may not be soluble enough to measure this predicted effect. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES)are reported.

Validity criteria fulfilled:
not applicable
Conclusions:
The calculated EC50 (48 h) for daphnids of Octadecanamide, N,N'-1,6-hexanediylbis 12-hydroxy- is 1.07E-8 mg/L based on ECOSAR class Amides. The predicted EC50 (48 h) for the baseline toxicity (Neutral Organic SAR) is 6.72E-8 mg/L. The chemical may not be soluble enough to measure this predicted effect.
Executive summary:

The short-term toxicity to daphnids of Octadecanamide, N,N'-1,6-hexanediylbis 12-hydroxy- is calculated by ECOSAR (v1.11), using EPI Suite. The calculated EC50 (48 h) is 1.07E-8 mg/L based on ECOSAR class Amides. The predicted EC50 (48 h) for the baseline toxicity (Neutral Organic SAR) is 6.72E-8 mg/L. These values reflect high toxicity. However, the chemical may not be soluble enough to measure this predicted effect. Nevertheless, the estimation by calculation only provides an approximation and cannot replace empirical studies. The EPA recommends that EPI Suite is a screening-level tool and should not be used if acceptable measured values are available.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method C.2 (Acute Toxicity for Daphnia)
Version / remarks:
EEC Directive 92/69, C.2
GLP compliance:
yes
Specific details on test material used for the study:
- Name of test material (as cited in study report): Amide #71
Details on test solutions:
Identity and concentration of auxiliary solvent for dispersal: Tween 80
Test organisms (species):
Daphnia magna
Hardness:
250 mg CaCO3/L
Duration:
24 h
Dose descriptor:
EC50
Effect conc.:
> 0.64 mg/L
Conc. based on:
test mat.
Basis for effect:
mobility
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
> 0.64 mg/L
Conc. based on:
test mat.
Basis for effect:
mobility
Validity criteria fulfilled:
not specified
Conclusions:
The EC50 (48 h) of 1,3-bis[12-hydroxy-octadecamide-N-methylene]-benzene for Daphnia magna is greater than the limit of solubility (> 0.64 mg/L).
Executive summary:

The short-term toxicity for aquatic invertebrates of 1,3-bis[12-hydroxy-octadecamide-N-methylene]-benzene is assessed in a guideline study according to EU Method C.2 using Daphnia magna. The EC50 (48 h) is greater than the limit of solubility (> 0.64 mg/L).

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method C.2 (Acute Toxicity for Daphnia)
Version / remarks:
92/69/EEC, C2 (OECD Guideline No 202)
GLP compliance:
yes
Details on test solutions:
Identity and concentration of auxiliary solvent for dispersal: Elendt M4 medium
A saturated solution was prepared by stirring test medium containing 100 mg/L (nominal) for 24 hours. The solution was then filtered through filter paper to remove particulate matter.
The test substance concentration could not be analysed since the analytical limit of detection (5 µg/L) exceeded the test substance solubility limit in the test medium.
Test organisms (species):
Daphnia magna
Water media type:
freshwater
Duration:
48 h
Dose descriptor:
EC50
Conc. based on:
test mat.
Basis for effect:
mortality
Remarks on result:
not determinable because of methodological limitations
Remarks:
The 48 h EC50 is greater than the limit of solubility.
Duration:
48 h
Dose descriptor:
NOEC
Conc. based on:
test mat.
Basis for effect:
mortality
Remarks on result:
not determinable because of methodological limitations
Remarks:
The 48 h NOEC is equal to or greater than the limit of solubility.
Validity criteria fulfilled:
not specified
Conclusions:
The EC50 (48 h) of 12-hydroxyoctadecanoic acid, reaction products with 1,3-benzenedimethanamine and hexamethylenediamine for Daphnia magna is greater than the limit of solubility. The respective NOEC is greater than or equal to the limit of solubility.
Executive summary:

The short-term toxicity for aquatic invertebrates of 12-hydroxyoctadecanoic acid, reaction products with 1,3-benzenedimethanamine and hexamethylenediamine is assessed in a guideline study according to EU Method C.2 using Daphnia magna. The EC50 (48 h) is greater than the limit of solubility. The respective NOEC is greater than or equal to the limit of solubility.

Endpoint:
short-term toxicity to aquatic invertebrates
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
the study does not need to be conducted because the substance is highly insoluble in water, hence indicating that aquatic toxicity is unlikely to occur
the study does not need to be conducted because the substance is unlikely to cross biological membranes, hence indicating that aquatic toxicity is unlikely to occur

Description of key information

The substance consists of three structurally similar bisamides: N,N'-ethane-1,2-diylbis(12-hydroxyoctadecanamide), N,N'-hexane-1,6-diylbis(12-hydroxyoctadecanamide) and N,N'-[1,3-phenylenebis(methylene)]bis(12-hydroxyoctadecanamide). Experimental data on this substance are not available. The individual constituents and mixtures of them and similar amides are considered suitable read-across substances. In guideline studies on two read-across substances, 12-hydroxyoctadecanoic acid, reaction products with 1,3-benzenedimethanamine and hexamethylenediamine and 1,3-bis[12-hydroxy-octadecamide-N-methylene]-benzene, no EC50 or NOEC values could be determined because the water solubility of the test material was too low. Calculations on three constituents of the substance by the QSAR software tool EPI Suite v4.1.1 predicted that no effects at saturation on invertebrates are expected due to the low water solubility of the bisamides. Based on the experimental results on the read-across substances and the toxicity predictions for individual constituents by EPI Suite, the properties of the multi-constituent substance are expected to be comparable. Experiments on the aquatic toxicity are considered technically not feasible due to the low water solubility and no study was conducted. The CLP criteria are not met and the substance does not need to be classified.

Key value for chemical safety assessment

Additional information