Pentene, 2,4,4-trimethyl-, sulfurized

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

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

Guideline:

OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)

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): Pentene, 2, 4, 4-trimethyl-, sulfurized
- Molecular formula: C24H50S8
- Molecular weight: 595.144 g/mol
- Substance type: Organic
- Physical state: Liquid

Test organisms (species):

Daphnia magna

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Test temperature:

20 Degree C

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

0.33 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 5 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 "k" )  and ("l" and "m" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Alkane branched with quaternary carbon OR Sulfide, poly OR tert-Butyl by Organic Functional groups ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alkane branched with quaternary carbon OR Overlapping groups OR Sulfide, poly OR tert-Butyl by Organic Functional groups (nested) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkane branched with quaternary carbon OR Overlapping groups OR Sulfide, poly OR tert-Butyl by Organic Functional groups (nested) 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 Disulfide [-SS-] OR Suflur, di- or poly suflur attach [S] OR Tertiary Carbon by Organic functional groups (US EPA) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Sulfenic acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by DPRA Lysine peptide depletion

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Low reactive OR Low reactive >> Epoxides OR Low reactive >> N-substituted aromatic amides OR Low reactive >> Organic disulfides by DPRA Lysine peptide depletion

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR AN2 >> Shiff base formation for aldehydes OR AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane Derivatives OR Radical OR Radical >> Generation of ROS by glutathione depletion (indirect) OR Radical >> Generation of ROS by glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR SN2 OR SN2 >> Acylation involving a leaving group  OR SN2 >> Acylation involving a leaving group  >> Geminal Polyhaloalkane Derivatives OR SN2 >> Acylation involving a leaving group after metabolic activation OR SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives by DNA binding by OASIS v.1.3

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Not bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 5) ONLY

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= 11.4

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 14.8

Validity criteria fulfilled:

not specified

Conclusions:

The short term toxicity on aquatic invertebrates was predicted for Pentene, 2,4,4-trimethyl-, sulfurized (CAS: 68515-88-8). EC50 value was estimated to be 0.33 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on the value, the chemical was considered to be toxic to aquatic invertebrates and can be classified in aquatic acute 1 category as per CLP regulation.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the ten closest read across substances, the short term toxicity on aquatic invertebrates was predicted for Pentene, 2,4,4-trimethyl-, sulfurized (CAS: 68515-88-8). EC50 value was estimated to be 0.33 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on the value, the chemical was considered to be toxic to aquatic invertebrates and can be classified in aquatic acute 1 category as per CLP regulation.

Description of key information

Short term toxicity on aquatic invertebrates

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the ten closest read across substances, the short term toxicity on aquatic invertebrates was predicted for Pentene, 2,4,4-trimethyl-, sulfurized (CAS: 68515-88-8). EC50 value was estimated to be 0.33 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on the value, the chemical was considered to be toxic to aquatic invertebrates and can be classified in aquatic acute 1 category as per CLP regulation.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

0.33 mg/L

Additional information

Short term toxicity to aquatic invertebrates summary was reviewed for Pentene, 2,4,4-trimethyl-, sulfurized (CAS: 68515-88-8) with two predicted data and one read across, The results are summarised as follows:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the ten closest read across substances, the short term toxicity on aquatic invertebrates was predicted for Pentene, 2,4,4-trimethyl-, sulfurized (CAS: 68515-88-8). EC50 value was estimated to be 0.33 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on the value, the chemical was considered to be toxic to aquatic invertebrates and can be classified in aquatic acute 1 category as per CLP regulation.

Another prediction from EPI suite, ECOSAR version 1.1, 2017, based on the effects observed in 48 hr exposure. The lethal concentration (LC50) for the Pentene, 2,4,4-trimethyl-, sulfurized (CAS: 68515-88-8) was estimated to be 0.30 mg/l. Based on the value, the chemical was considered to be toxic to aquatic invertebrates and can be classified in aquatic acute 1 category as per CLP regulation.

Study was performed in read across 2-ethylhexyl 4,4-dibutyl-10-ethyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecan-1-oate (10584-98-2) from IUCLID dataset, 2000 in Daphnia magna for 48 hrs according to the Directive 84/449/EEC, C.2 "Acute toxicity for Daphnia. After the experiment, the EC 50, EC 100 and NOEC value was determined to be 0.035, 0.1 and 0.01 mg/l. Based on the value the chemical was considered to be toxic to aquatic invertebrates and can be classified as aquatic acute 1 category as per CLP regulations.

On the basis of predicted results from target and study from read across, all the above weight of evidence has supported the classification hence it can be considered that Pentene, 2,4,4-trimethyl-, sulfurized (CAS: 68515-88-8) was likely to be toxic to aquatic invertebrates at environmentally relevant concentrations and can be considered to be classified in aquatic acute 1 as per the criteria of CLP regulation.