Octadecanoic acid, reaction products with triethylenetetramine

Short-term toxicity to fish

Administrative data

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
EPISUITE v4.11
available at: https://www.epa.gov/tsca-screening-tools/download-epi-suitetm-estimation-program-interface-v411

2. MODEL (incl. version number)
ECOSAR Version 1.11; measured PC data were entered into software as basis for calculation

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CCCCCCCCCCCCCCCCCC(=O)(NCCN(C(=O)(CCCCCCCCCCCCCCC))CCNCCNC(=O)(CCCCCCCCCCCCCCCCC))
Octadecanoic acid, reaction products with triethylenetetramine
Linear Species with 3 chains (C18, C18, C16)
Molecular weight: 917.6

Substance specific input parameters:
 Log Kow: 5.93
 melting point: 81 °C
 water solubility: 0.01 mg/L


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

General accepted QSAR method for prediction of aquatic toxicity.
For further information refer to attached document.

5. APPLICABILITY DOMAIN
In the development of the ECOSAR equations for neutral organics and classes with excess toxicity, the training sets generally include chemicals with log Kow values in the range of -3 to 8 and molecular weights less than 1000. However, the domain of the model is considered to be larger than the descriptor range of the training set of chemicals.

Log Kow:
Specific for Amides
Maximum LogKow: >8.5 (LC50)
Maximum LogKow: >8.0 (EC50,ChV)


6. ADEQUACY OF THE RESULT
As explained in detail in the sections above, the substance falls within the range of reliable predictivity. The substance exhibits a molecular weight and a log Kow which do not exceed the respective ranges of the model. Furthermore, the classes of Amides and Aliphatic Amines have been identified for the substance.
As emphasized by the U.S. EPA, that if no measured data are available, screening level models such as the ECOSAR Class Program may be used to predict toxicity values that can be used to indicate which chemicals may need further testing or characterization.
In conclusion the results of the estimation are considered to be sufficient to fulfil the information requirements for registration.

Materials and methods

Test material

Test material information

Constituent 1

Reference substance name:

Octadecanoic acid, reaction products with triethylenetetramine

EC Number:

270-171-6

EC Name:

Octadecanoic acid, reaction products with triethylenetetramine

Cas Number:

68412-15-7

Molecular formula:

C24H54N4O2

IUPAC Name:

N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;octadecanoic acid

Results and discussion

Effect concentrations

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

0.5 mg/L

Details on results:

Ecosar Class Amides:
Fish 96-hr LC50 0.500
Daphnid 48-hr LC50 0.094
Green Algae 96-hr EC50 0.036

Applicant's summary and conclusion

Conclusions:

Neutral Organic SAR : Fish 96-hr LC50 0.274 * (Baseline Toxicity)
Estimated using ECOSAR Version 1.11

Algae was identified as most sensitive species, which is in line with available measured data.