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

Endpoint summary

Description of key information

Acute oral toxicity:

LD50 was estimated to be 6827 mg/kg bw when Sprague-Dawley female rats were orally exposed with Pentene, 2, 4, 4-trimethyl-, sulfurized.

Acute dermal toxicity:

LD50 was estimated to be 5480 mg/kg bw when rabbits were dermally exposed with Pentene, 2, 4, 4-trimethyl-, sulfurized.

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records

Reference

Endpoint:

acute toxicity: oral

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 predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

OECD Guideline 420 (Acute Oral Toxicity - Fixed Dose Method)

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Test type:

fixed dose procedure

Limit test:

no

Specific details on test material used for the study:

- Name of test material: Pentene, 2, 4, 4-trimethyl-, sulfurized
- EC name: Pentene, 2,4,4-trimethyl-, sulfurized
- Molecular formula: C24H50S8
- Molecular weight: 594.141 g/mole (As in Chem exper)
- Substance type: Organic
- Physical state: No data available
- Purity: No data

Species:

rat

Strain:

Sprague-Dawley

Sex:

female

Details on test animals or test system and environmental conditions:

No data available

Route of administration:

oral: gavage

Vehicle:

unchanged (no vehicle)

Details on oral exposure:

No data available

Doses:

6827 mg/kg

No. of animals per sex per dose:

5 female rat

Control animals:

no

Details on study design:

No data available

Statistics:

No data available

Preliminary study:

No data available

Sex:

female

Dose descriptor:

LD50

Effect level:

6 827 mg/kg bw

Based on:

test mat.

Remarks on result:

other: 50 % mortality observed

Mortality:

No data available

Clinical signs:

other: No data available

Gross pathology:

No data available

Other findings:

No data available

The prediction was based on dataset comprised from the following descriptors: LD50
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 ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and "o" )  and "p" )  and ("q" and "r" )  )

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 No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide Side Chain OR SN2 OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates by DNA binding by OASIS v.1.3

Domain logical expression index: "h"

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

Domain logical expression index: "i"

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

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 Group 14 - Carbon C AND Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Group 14 - Metalloids Si,Ge OR Group 14 - Metals Sn,Pb OR Group 16 - Oxygen O OR Group 17 - Halogens Cl OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "m"

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

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Aliphatic/Alicyclic hydrocarbons (Alpha 2u-globulin nephropathy) Rank C OR Perhexiline (Hepatotoxicity) Alert by Repeated dose (HESS)

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 7) ONLY

Domain logical expression index: "q"

Parametric boundary:The target chemical should have a value of log Kow which is >= 9.79

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of log Kow which is <= 15

Interpretation of results:

Category 5 based on GHS criteria

Conclusions:

LD50 was estimated to be 6827 mg/kg bw when Sprague-Dawley female rats were orally exposed with Pentene, 2, 4, 4-trimethyl-, sulfurized.

Executive summary:

In prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Pentene, 2, 4, 4-trimethyl-, sulfurized. The LD50 was estimated to be 6827 mg/kg bw when Sprague-Dawley female rats were orally exposed with Pentene, 2, 4, 4-trimethyl-, sulfurized.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LD50

Value:

6 827 mg/kg bw

Quality of whole database:

Data is Klimisch 2 and from QSAR toolbox 3.3

Acute toxicity: via inhalation route

Endpoint conclusion

Endpoint conclusion:

no study available

Acute toxicity: via dermal route

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LD50

Value:

5 480 mg/kg bw

Quality of whole database:

Data is Klimisch 2 and from QSAR toolbox 3.3

Additional information

Acute oral toxicity:

In different studies, Pentene, 2, 4, 4-trimethyl-, sulfurized has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for Pentene, 2, 4, 4-trimethyl-, sulfurized.

In prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Pentene, 2, 4, 4-trimethyl-, sulfurized. The LD50 was estimated to be 6827 mg/kg bw when Sprague-Dawley female rats were orally exposed with Pentene, 2, 4, 4-trimethyl-, sulfurized.

In another data by U.S. National Library of Medicine (ChemIDplus A Toxnet Database, 2017), rats were administered with Pentene, 2, 4, 4-trimethyl-, sulfurized orally to gauge the acute oral toxicity. 50 % mortality observed at 3641 mg/kg bw. Therefore, LD50 was considered to be >3641 mg/kg when rat treated with Pentene, 2, 4, 4-trimethyl-, sulfurized orally.

Also it is further supportedby experimental data given by US Environmental Protection Agency (AR201-12549bZ, 2000), Albino Sprague-Dawley male and female rat were treated with Pentene, 2, 4, 4-trimethyl-, sulfurized in the concentration of 5000 mg/kg bw orally by gavage in Mineral oil-based material and observed for 15 days. No mortality was observed in treated rat. In male, diarrhea and salivation and in female Decreased activity, salivation and apparent urinary incontinence were observed. All animals appeared normal on study days 5-15. In addition, No change was observed in mean body weight of treated rat. Therefore, LD50 was considered to be > 5000 mg/kg when Albino Sprague-Dawley male and female rat exposed to Pentene, 2, 4, 4-trimethyl-, sulfurized orally by gavage.

Thus based on the above studies onPentene, 2, 4, 4-trimethyl-, sulfurized,it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus comparing this value with the criteria of CLP regulation, Pentene, 2, 4, 4-trimethyl-, sulfurized can be “Not classified” acute oral toxicity.

Acute dermal toxicity:

In different studies, Pentene, 2, 4, 4-trimethyl-, sulfurized has been investigated for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for Pentene, 2, 4, 4-trimethyl-, sulfurized.

In prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for Pentene, 2, 4, 4-trimethyl-, sulfurized. The LD50 was estimated to be 5480 mg/kg bw when rabbits were dermally exposed with Pentene, 2, 4, 4-trimethyl-, sulfurized.

Also it is further supportedby experimental data given by Australian Safety and Compensation Council (NICNAS, FULL PUBLIC REPORT: STD/1159, 24 April 2006) and US Environmental Protection Agency (AR201-12549bZ, 2000),male and femaleNew Zealand white rabbit wereexposed toPentene, 2, 4, 4-trimethyl-, sulfurized in the concentration of 2000 mg/kg.Results shows that one male rabbit is died and all other survive till the end of study. Bloated appearance and Signs of dehydrationIn was observed in dead male rats. One male and female rat decrease in body weight were observed on day 7. In the male rat, mild skin erythema and mild to moderate edema were observed after unwrapping at 24 hours. Slight to mild skin irritation noted at 7 day was completely resolved by day 14. No formed fecal material in the intestinal tract was noted for the one mortality and no gross pathological changes were observed in treated female rats. Therefore, LD50 was considered to be > 2000 mg/kg when male and female New Zealand white rabbit were exposed to Pentene, 2, 4, 4-trimethyl-, sulfurized for 24 hour dermally.   

Thus based on the above studies onPentene, 2, 4, 4-trimethyl-, sulfurized,it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus comparing this value with the criteria of CLP regulation, Pentene, 2, 4, 4-trimethyl-, sulfurized can be “Not classified” acute dermal toxicity.

 

Justification for classification or non-classification

Based on the above studies onPentene, 2, 4, 4-trimethyl-, sulfurized,it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus comparing this value with the criteria of CLP regulation, Pentene, 2, 4, 4-trimethyl-, sulfurized can be “Not classified” acute oral and dermal toxicity.