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Short-term toxicity to aquatic invertebrates

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Reference
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:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.
Qualifier:
according to
Guideline:
other: estimated data
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (as cited in study report): 4-Nonylphenol, ethoxylated
- Molecular formula (if other than submission substance): C19 H32 O3
- Molecular weight (if other than submission substance):308.47 g/mol
- Substance type: Organic
- Physical state: Solid
Analytical monitoring:
not specified
Details on sampling:
not specified
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Details on test organisms:
no data available
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
24 h
Hardness:
240 mgl'1 as CaCO3
Test temperature:
8 deg.C
pH:
8.1
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
1.43 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Intoxication

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((((((("a" or "b" or "c" or "d" or "e" )  and "f" )  and ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and "k" )  and "l" )  and ("m" and ( not "n") )  )  and "o" )  and ("p" and "q" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Nonionic Surfactants by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alcohol AND Alkyl arenes AND Aryl AND Ether by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alcohol OR Alkyl arenes OR Aryl OR Ether by Organic Functional groups ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aromatic Carbon [C] OR Hydroxy, aliphatic attach [-OH] OR Olefinic carbon [=CH- or =C<] OR Oxygen, aliphatic attach [-O-] OR Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Alcohol OR Alkylarylether OR Aromatic compound OR Dialkylether OR Ether OR Hydroxy compound OR Primary alcohol by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Class 1 (narcosis or baseline toxicity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Neutral Organics by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Benzodioxoles OR Surfactants-Nonionic by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Quinoline Derivatives OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives by DNA binding by OASIS v.1.3

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Alcohol AND Alkylarylether AND Aromatic compound AND Dialkylether AND Ether AND Hydroxy compound AND Primary alcohol by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "l"

Similarity boundary:Target: CCCCCCCCCc1ccc(OCCOCCO)cc1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Aliphatic alcohol  [-OH] AND Aliphatic ether  [C-O-C] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-CH2 AND Aromatic-H AND -CH2-  [linear] AND Methyl  [-CH3] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Aromatic-CH OR Aromatic-CH3 OR -C=CH  [alkenyl hydrogen] OR Carbon with 4 single bonds & no hydrogens OR -CH-   [linear] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Moderate by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is >= 4.02

Domain logical expression index: "q"

Parametric boundary:The target chemical should have a value of log Kow which is <= 5.96

Validity criteria fulfilled:
not specified
Conclusions:
Using OECD QSAR toolbox version 3.3, the effective concentration EC50 value for 4-Nonylphenol, ethoxylated, in Pseudokirchneriella subcapitata (algae) in 72 hrs study was predicted to be 4.29 mg/l considering growth rate. Based on the value obtained, it can be concluded that the 4-Nonylphenol, ethoxylated is toxic to algae.
Executive summary:

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 4-Nonylphenol, ethoxylated (Cas no. 26027-38-3). Effect concentration i.e EC50 value was estimated to be 1.43 mg/l for Daphnia magna for 24 hrs duration. It was concluded that the 4-Nonylphenol, ethoxylated (Cas no. 26027-38-3) was likely to be toxic to aquatic invertebrates, hence it can be considered to be classified as per the CLP classification criteria for aquatic environment. On the basis of the value obtained it can be concluded that the Solvent naphtha (petroleum), heavy arom is toxic to aquatic invertebrates and can be considered as “Aquatic Chronic 2” under CLP regulation.

Description of key information

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 4-Nonylphenol, ethoxylated (Cas no. 26027-38-3). Effect concentration i.e EC50 value was estimated to be 1.43 mg/l for Daphnia magna for 48 hrs duration. Based on the effect value, 4-Nonylphenol, ethoxylated (Cas no. 26027-38-3) was likely to be toxic to aquatic invertebrates, hence it can be considered to be "aquatic chronic 2' as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
1.43 mg/L

Additional information

Four studies including predicted data from validated tools and experimental data from peer reviewed journal and authorative database for short term aquatic invertebrate’s endpoint of test chemical 4-Nonylphenol, ethoxylated (Cas no. 26027-38-3) with relevant read across which is close to target using log Kow as primary descriptor were summarised as follows:

 

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, which indicate the short term toxicity on aquatic invertebrates was predicted for 4-Nonylphenol, ethoxylated (Cas no. 26027-38-3) and the Effect concentration i.e EC50 value was estimated to be 1.43 mg/l for Daphnia magna for 48 hrs duration.

 

Similar prediction by Danish (Q)SAR Database, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured program suggest the LC50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of Danish (Q)SAR Database, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 2.40 mg/l for 4-Nonylphenol, ethoxylatedin 48 hrs.

 

Above both predicted results of target assist by experimental result of read across chemical 4-Nonylphenol, ethoxylated (Cas no. 9016-45-9) from peer reviewed journal Environmental Toxicology and Chemistry 2821-2829, 2001 which suggest the 48 h toxicity test of test chemical Nonylphenol, ethoxylated (Cas no 9016-45-9) with Daphnia magna were conducted in accordance with the recommended procedure outlined in U.S. EPA (2002). In experiment the Effective concentration to 50% of test organisms (EC50) on the basis of immobility effect was observed to be 2.8 mg/l 48 hrs exposure period for test chemical 4-Nonylphenol, ethoxylated (Cas no9016-45-9).

 

Another supporting study for read acrossDodecan-1-ol, ethoxylated(Cas no.9002-92-0) from peer reviewed journalEnvironmental Technology, 11(12): 1143-1146, 1990indicates short term toxicity to aquatic invertebrates was performed inGammarus italicusfor 24 hrs. Test in fresh water media with static condition. During the experiment, the EC50 value for Dodecan-1-ol, ethoxylated(Cas no.9002-92-0) was determined to be 9.45 mg/l on the basis of mortality effect.

 

Thus based on the all available effect concentrations which is in the range of 1.43 mg/l to 9.45 mg/l for target and read across chemicals which come to the conclusion that test substance 4-Nonylphenol, ethoxylated (Cas no. 26027-38-3)was likely to be toxic to aquatic invertebrates as it exceeds the classification criteria, hence it can be considered to be "aquatic chronic 2" as per the CLP regulation.