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Short-term toxicity to fish

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Reference
Endpoint:
short-term toxicity to fish
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:
The supporting QMRF report has been attached
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 203 (Fish, Acute Toxicity Test)
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.4
GLP compliance:
not specified
Specific details on test material used for the study:
- EC name: 4-Nonylphenol, branched, ethoxylated
- Name of test material (as cited in study report): Nonylphenol ethoxylates
- Molecular formula: C17H28O2
- Molecular weight: 264.409 g/mol
- Substance type: Organic
- Physical state: Liquid
Analytical monitoring:
not specified
Vehicle:
no
Test organisms (species):
Lepomis macrochirus
Test type:
static
Water media type:
freshwater
Total exposure duration:
96 h
Hardness:
No data
Test temperature:
24 Deg.C
pH:
6.8-7.1
Dissolved oxygen:
No data
Salinity:
No data
Conductivity:
No data
Nominal and measured concentrations:
No data
Details on test conditions:
No data
Reference substance (positive control):
not specified
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
84.7 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mortality

The prediction was based on dataset comprised from the following descriptors: LC50
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" )  )

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 Alkane, branched with tertiary carbon 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 AND Alkyl arenes AND Ether AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "d"

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

Domain logical expression index: "e"

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)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Alcohol AND Alkyl arenes AND Ether AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Benzodioxole OR Benzyl by Organic Functional groups (nested)

Domain logical expression index: "k"

Similarity boundary:Target: CCCC(C)CC(C)Cc1ccc(OCCOCCOCCOCCOCCO)cc1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.285

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.86

Validity criteria fulfilled:
not specified
Conclusions:
The Lethal concentration (LC50) value for test substance 4-Nonylphenol, branched, ethoxylated on fish species Lepomis macrochirus in a 96 hr. exposure was estimated to be 84.70 mg/L in a static freshwater system.
Executive summary:

The short-term toxicity of the  4-Nonylphenol, branched, ethoxylated to Lepomis macrochirus is predicted using QSAR toolbox version. 3.4, based on the effects observed in a static freshwater system during a 96 hr exposure. The lethal concentration (LC50) for the substance is estimated to be 84.70 mg/L. Based on this value, it can be concluded that the test chemical 4-Nonylphenol, branched, ethoxylated can be considered as toxic to fish at mentioned concentrations and can be classified in aquatic chronic category 3 as per the CLP classification criteria.

Description of key information

The short-term toxicity of the  4-Nonylphenol, branched, ethoxylated to Lepomis macrochirus is predicted using QSAR toolbox version. 3.4, based on the effects observed in a static freshwater system during a 96 hr exposure. The lethal concentration (LC50) for the substance is estimated to be 84.70 mg/L. Based on this value, it can be concluded that the test chemical 4-Nonylphenol, branched, ethoxylated can be considered as toxic to fish at mentioned concentrations and can be classified in aquatic chronic category 3 as per the CLP classification criteria.

Key value for chemical safety assessment

LC50 for freshwater fish:
84.7 mg/L

Additional information

For short term fish toxicity endpoint 4 studies for test chemical 4-Nonylphenol, branched, ethoxylated (Cas no. 127087-87-0) with read across chemicals which is 90-80% structurally similar to target were reviewed as follows: 

First study indicate that the short-term toxicity of 4-Nonylphenol, branched, ethoxylated to Lepomis macrochirus is predicted using QSAR toolbox version. 3.4, based on the effects observed in a static freshwater system during a 96 hr exposure. The lethal concentration (LC50) for the substance is estimated to be 84.70 mg/L. Based on this value, it can be concluded that the test chemical 4-Nonylphenol, branched, ethoxylated can be considered as toxic to fish at mentioned concentrations and can be classified in aquatic chronic category 3 as per the CLP classification criteria.

Whereas Experimental data (ECOTOX database;2017) for read across Nonylphenol, ethoxylated (CAS no. 9016-45-9) indicates that short term fish toxicity study on test species Lepomis macrochirus (Bluegill) was carried out for exposure period of 96 hrs. During the experiment static conditions were maintained with 38 mg/L CaCO3 hardness at 21 Deg.C test temperature and 7.1pH. On the basis of mortality, the lethal concentration (LC50) on fish Lepomis macrochirus (Bluegill) was observed to be >10 mg/l.

And for the same read across i.e Nonylphenol, ethoxylated (CAS no. 9016-45-9), another short term fish toxicity study was reported ( Kemp, H.T. et.al;Water quality data book Vol. 5.; 1973). The study was carried out on test species Rasbora heteromorpha (Harlequinfish, Red Rasbora) for exposure period of 48 hrs. During the experiment static conditions were maintained with 20 mg/L CaCO3 hardness at 20 Deg. C test temperature and 7.2 pH. On the basis of mortality, the lethal concentration (LC50) on fish Rasbora heteromorpha (Harlequinfish, Red Rasbora) was observed to be 12.5 mg/l.

All above results supported by another study from J-check database (2017) for read across 4-Nonylphenol, ethoxylated (CAS no. 26027-38-3) which indicated that fish toxicity study was conducted for 48 hrs for evaluating the lethal effects of test substance on Oryzias latipes. During experiment, the lethal concentration (LC50) for test substance 4-Nonylphenol, ethoxylated was determined to be 11.6 mg/l.

All experimental read across studies available from authorative aquatic database i.e ECOTOX database and peer reviewed journal give assistance to predicted result of the target chemical.

Thus all above four studies arrive at a conclusion as the test substance 4-Nonylphenol, branched, ethoxylated (Cas no. 127087-87-0) can be considered as toxic to fish and thus classified in aquatic chronic category 3 as per the CLP classification criteria.