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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:
The supporting QMRF report has been attached
Qualifier:
according to
Guideline:
other: as mentioned below
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:
- Name of test material: Poly (oxy-1,2-ethanediyl), alpha-(4-nonylphenyl)-omega-hydroxy-, branched
- Molecular formula: C17 H28 O2
- InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3
- Substance type: Organic
- Physical state: Liquid
Vehicle:
no
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Hardness:
20 +/- 1 °C
pH:
7.4 - 7.5
Dissolved oxygen:
7.1 - 8.4 mg/L
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
23.066 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mobility

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

((((("a" or "b" or "c" or "d" or "e" )  and ("f" and ( not "g") )  )  and ("h" and ( not "i") )  )  and ("j" and ( not "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 Neutral Organics AND Surfactants-Nonionic by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Aliphatic Amines OR Benzodioxoles OR Benzyl Alcohols OR Carbamate Esters OR Esters OR Methacrylates OR Peroxy Acids OR Phenols, Poly by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "h"

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: "i"

Referential boundary: The target chemical should be classified as Alpha-diether [C-O-C-O-C] OR Multi alcohol  by Organic functional groups (US EPA)

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Diethylene Glycol Alkyl Ethers (Less susceptible) No Rank OR Ethyleneglycol alkylethers (Hemolytic anemia) Rank A OR Ethyleneglycol alkylethers (Testicular toxicity) Rank B by Repeated dose (HESS)

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.826

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.38

Validity criteria fulfilled:
not specified
Conclusions:
The Effective concentration (EC50) value for test substance 4-Nonylphenol, branched, ethoxylated on Daphnia magna in a 48 hr. exposure was estimated to be 23.06 mg/L on the basis of effects on mobility.
Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for Poly (oxy-1,2-ethanediyl), alpha-(4-nonylphenyl)-omega-hydroxy-, branched (CAS:127087-87-0). EC50 value was estimated to be 23.06 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration.

Based on this value it can be concluded that the Poly (oxy-1, 2-ethanediyl), alpha-(4-nonylphenyl)-omega-hydroxy-, branched (CAS: 127087-87-0) can be considered as toxic to aquatic invertebrates at environmentally relevant concentrations and can be classified in aquatic chronic category 3 as per the CLP classification criteria.

 

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for Poly (oxy-1,2-ethanediyl), alpha-(4-nonylphenyl)-omega-hydroxy-, branched (CAS:127087-87-0). EC50 value was estimated to be 23.06 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration.

Based on this value it can be concluded that the Poly (oxy-1, 2-ethanediyl), alpha-(4-nonylphenyl)-omega-hydroxy-, branched (CAS: 127087-87-0) can be considered as toxic to aquatic invertebrates at environmentally relevant concentrations and can be classified in aquatic chronic category 3 as per the CLP classification criteria.

 

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
23.06 mg/L

Additional information

Short term toxicity to aquatic invertebrates for Poly (oxy-1,2-ethanediyl), alpha-(4-nonylphenyl)-omega-hydroxy-, branched (CAS no127087-87-0) was summaries with one estimated data for target and 3 experimental studies with two read across substances.

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for Poly (oxy-1,2-ethanediyl), alpha-(4-nonylphenyl)-omega-hydroxy-, branched (CAS:127087-87-0). EC50 value was estimated to be 23.06 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration.

A study was performed on read across chemical Polyethylene glycol nonylphenyl ether (NPE 9) (9016-45-9) was reported. (Environmental toxicology and chemistry, 12pp, 176-199, 1992). Short term toxicity study was conducted on Daphnia magna for 48 hrs in static-renewal exposures with daily replacement of fresh surfactant. 250 ml test vessel was used in which 100 ml of test solutions were taken with 5 daphnia in per replicate and 4 replicates concentrations. Mortality and mobility were observed for 48 hrs. After the experimental period of 48 hrs, the EC 50 value for daphnia magna for Polyethylene glycol nonylphenyl ether (NPE 9) (9016-45-9) was determined to be 14 mg/l based on mortality and mobility effects.

Another read across 4-Nonylphenol, ethoxylated (26027-38-3)(Ecotox database, 2017) for which a short term toxicity to aquatic invertebrates was performed in Daphnia magna for 48 hr using freshwater in static condition. 5 daphnia magna were used having age of <24 hrs. After experiment, the LC 50 value for 4-Nonylphenol, ethoxylated (26027-38-3) was determined to be 18.2 mg/l on the basis of mortality.

From the above same reference and read across 4-Nonylphenol, ethoxylated (26027-38-3) (Ecotox database, 2017) a study was performed in Gammarus pulex (Scud) for 48 hr using freshwater. After experiment the LC 50 value for 4-Nonylphenol, ethoxylated (26027-38-3) for Gammarus pulex (Scud) was determined to be 20.9 mg/l on the basis of mortality.

On the basis of predicted results for toxicity to aquatic invertebrates from target and study from read across, as all the above weight of evidences has supported the classification hence it can be considered that Poly (oxy-1,2-ethanediyl), alpha-(4-nonylphenyl)-omega-hydroxy-, branched (CAS no127087-87-0) was likely to be toxic to aquatic invertebrates at environmentally relevant concentrations and can be considered to classified in aquatic chronic 3 as per the criteria of CLP regulation