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

Endpoint summary

Description of key information

Skin Irritation:

A dermal irritation study was performed to assess the irritation potential of Pentene, 2,4,4-trimethyl-, sulfurized.

500 microliters of Pentene, 2,4,4-trimethyl-, sulfurized was applied to the rabbit skin and effects were observed for 24 hours.

Pentene, 2,4,4-trimethyl-, sulfurized was moderately irritating to rabbit skin.

Eye Irritation:

The ocular irritation potential of Pentene, 2,4,4-trimethyl-, sulfurized was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.

Pentene, 2,4,4-trimethyl-, sulfurized was estimated to be not irritating to the eyes of New Zealand White rabbits.

Based on the estimated result, Pentene, 2,4,4-trimethyl-, sulfurized can be considered to be not irritating to eyes and can be classified under the category ˋnot classified’ as per CLP regulation.

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records

Reference

Endpoint:

skin irritation: in vivo

Type of information:

experimental study

Adequacy of study:

weight of evidence

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

secondary literature

Justification for type of information:

data is from RTECS

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

To assess the dermal irritation potential of Pentene, 2,4,4-trimethyl-, sulfurized

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
- SMILES: CC(C)(C)CC(C)(C)SSSSCC(C)(CC(C)(C)C)SSSSC(C)(C)CC(C)(C)C

- Substance type: Organic
- Physical state: Liquid

Species:

rabbit

Strain:

not specified

Details on test animals or test system and environmental conditions:

no data available

Type of coverage:

not specified

Preparation of test site:

not specified

Vehicle:

unchanged (no vehicle)

Controls:

not specified

Amount / concentration applied:

500 microliter

Duration of treatment / exposure:

24h

Observation period:

24h

Number of animals:

no data available

Details on study design:

no data available

Other effects / acceptance of results:

no data available

Irritation parameter:

overall irritation score

Basis:

mean

Time point:

24 h

Reversibility:

not specified

Remarks on result:

probability of moderate irritation

Irritant / corrosive response data:

Moderately irritating to skin

Interpretation of results:

Category 2 (irritant) based on GHS criteria

Conclusions:

Pentene, 2,4,4-trimethyl-, sulfurized was moderately irritating to rabbit skin.

Executive summary:

A dermal irritation study was performed to assess the irritation potential of Pentene, 2,4,4-trimethyl-, sulfurized.

500 microliters of Pentene, 2,4,4-trimethyl-, sulfurized was applied to the rabbit skin and effects were observed for 24 hours.

Pentene, 2,4,4-trimethyl-, sulfurized was moderately irritating to rabbit skin.

Endpoint conclusion

Endpoint conclusion:

adverse effect observed (irritating)

Eye irritation

Link to relevant study records

Reference

Endpoint:

eye irritation: in vivo

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 v3.3 and the QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: estimated data

Principles of method if other than guideline:

Prediction was done using OECD QSAR toolbox v3.3

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

Species:

rabbit

Strain:

New Zealand White

Details on test animals or tissues and environmental conditions:

no data available

Vehicle:

unchanged (no vehicle)

Controls:

not specified

Amount / concentration applied:

0.1 ml

Duration of treatment / exposure:

single exposure

Observation period (in vivo):

1,24,48 and 72 h

Duration of post- treatment incubation (in vitro):

no data available

Number of animals or in vitro replicates:

6

Details on study design:

no data available

Other effects / acceptance of results:

no data available

Irritation parameter:

overall irritation score

Basis:

mean

Time point:

24/48/72 h

Reversibility:

not specified

Remarks on result:

no indication of irritation

Irritant / corrosive response data:

no irritation observed

Estimation method: Takes mode 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" )  and ("n" and ( not "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 No alert found by DNA binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and Isothiocyanates >> Isocyanates by DNA binding by OECD

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.3

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as SN2 OR SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >> Interchange reaction with sulphur containing compounds >> Thiols and disulfide compounds  by Protein binding by OASIS v1.3

Domain logical expression index: "l"

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: "m"

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

Domain logical expression index: "n"

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

Domain logical expression index: "o"

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: "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 >= 10.5

Domain logical expression index: "r"

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

Interpretation of results:

other: not irritating

Conclusions:

Pentene, 2,4,4-trimethyl-, sulfurized was estimated to be not irritating to the eyes of New Zealand White rabbits.

Executive summary:

The ocular irritation potential of Pentene, 2,4,4-trimethyl-, sulfurized was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.

Pentene, 2,4,4-trimethyl-, sulfurized was estimated to be not irritating to the eyes of New Zealand White rabbits.

Based on the estimated result, Pentene, 2,4,4-trimethyl-, sulfurized can be considered to be not irritating to eyes and can be classified under the category ˋnot classified’ as per CLP regulation.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Respiratory irritation

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Skin Irritation:

In different studies, 1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3H-indolium acetate has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with experimental data for target chemical and its structurally related read across substances, Di(tert-dodecyl) pentasulphide [CAS: 31565-23-8] and Polysulfides, di-tert-nonyl [CAS: 68425-16-1].

A dermal irritation study was summarized in RTECS - SB2733650,Last updated- 2009 to assess the irritation potential of Pentene, 2,4,4-trimethyl-, sulfurized. 500 microliters of Pentene, 2,4,4-trimethyl-, sulfurized was applied to the rabbit skin and effects were observed for 24 hours.

Pentene, 2,4,4-trimethyl-, sulfurized was moderately irritating to rabbit skin.

Another study summarized in Robust Summaries & Test Plans: Alkyl Sulfide Category: Revised Summaries; last updated May 18, 2005, was conducted on New Zealand White rabbits as a part of an acute dermal study. The study was performed according to FHSA Regulations 16 CFR 1500.40 Guidelines. Pentene, 2,4,4 -trimethyl-, sulfurized was applied to unabraded shaved skin of 5 Young, male and female adult New Zealand white rabbits under impervious occlusion for 24 hours at a limit dose of 2000 mg/kg. At the end of the 24-hour exposure period, the wrapping was removed any unabsorbed test material remaining on the skin was removed by gentle sponging using a paper towel moistened with mineral oil. The animals were observed for signs of toxicity or behavioral changes frequently on the day of treatment. Thereafter, all surviving rabbits were examined for outward signs of toxicity one per day, for the entire 14-day observation period. In the male group, 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.

Since the effects were fully recovered by 14 days, Pentene, 2,4,4-trimethyl-, sulfurized can be considered as not irritating to the skin of New Zealand White rabbits.

The irritation potential of Pentene, 2,4,4-trimethyl-, sulfurized was assessed (EPA Chemical Characterization, September 2009) in rats. Sprague - Dawley rats (5 males/dose) were administered pentene, 2,4,4trimethyl, sulfurized dermally at 0 or 1000 mg/kgbw/ day under semi-occluded conditions, 6 hours/day, 5 days/week for 4 weeks (20 applications). No mortality was observed and no changes in body weight were noted. Treatment related effects included weak to moderate irritation characterized by erythema, eschar and flaking of the skin at the application site and persisting throughout the duration of treatment.

Based on the observations, it can be considered that repeated exposure of Pentene, 2,4,4-trimethyl-, sulfurized was irritating to the skin of Sprague Dawley rats.

Even though study on New Zealand White rabbits suggests that Pentene, 2,4,4-trimethyl-, sulfurized was not irritating to skin, but the remaining studies indicate a strong possibility of Pentene, 2,4,4-trimethyl-, sulfurized being irritating to skin. Also, repeated exposure Pentene, 2,4,4-trimethyl-, sulfurized was irritating to rats skin. Hence, Pentene, 2,4,4-trimethyl-, sulfurized can be considered irritating to skin.

The above studies are further supported by the experimental study summarized in The MAK Collection for Occupational Health and Safety, 1-8, 2012, for the structurally related read across substance, Di(tert-dodecyl) pentasulphide [CAS: 31565-23-8]. The study was performed according to OECD 404 Guidelines. Undiluted test substance was applied to the skin of 6 rabbits for a period of four hours under semi-occlusive conditions. The rabbits were observed for signs of irritation at 24,48 and 72 hours and scored. Slight erythema in one rabbit, and moderate in five, slight edema was observed in three rabbits.

The average 24, 48, and 72-hour scores were 1.72 for erythema and 0.39 for edema.

Based on the observations and scores, di(tert-dodecyl) pentasulphidewas considered to be slightly irritating to skin.

These studies are further supported by the experimental study summarized in IUCLID DATASET: 68425-16-1; Atofina, last updated 2004, for structurally related read across substance, Polysulfides, di-tert-nonyl [CAS: 68425-16-1]. The study was performed according to JO RF 21/4/71, 5/6/73.

Undiluted Polysulfides, di-tert-nonyl was applied to the skin of 6 rabbits for 24 hours. The rabbits were observed for signs of irritation and scored. The Primary Dermal Irritation Index was 1.88.

Based on the scores, Polysulfides, di-tert-nonyl was considered to be slightly irritating to skin.

Based on the available data for the target as well as read across substances and applying the weight of evidence approach,Pentene, 2,4,4-trimethyl-, sulfurized can be considered irritating to skin.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Category 2”.

 

Eye Irritation:

In different studies, Pentene, 2,4,4-trimethyl-, sulfurized has been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemical and its structurally related read across substance, Di(tert-dodecyl) pentasulphide [CAS: 31565 -23-8] and functionally related read across substance, 2,6,10,15,19,23-hexamethyltetracosane, Squalane [CAS: 111-01-3].The predicted data has also been compared with the experimental data.

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for. Pentene, 2,4,4-trimethyl-, sulfurized was irritating to New Zealand White rabbit eyes.

This result is also supported by experimental study summarized in International Journal of Toxicology, Vol 1, Issue 2, pp. 37 - 56, January 1, 1990,functionally related read across substance, 2,6,10,15,19,23-hexamethyltetracosane, Squalane [CAS: 111-01-3]. A modified official French method was used to evaluate the eye irritation potential of undiluted Squalane in six albino rabbits. Eye readings were taken at one hour and at one, two, three, four, and seven days. The Ocular Irritation Index (011) was 4.33 at one hour and 0.0 thereafter. Based on the scores, 2,6,10,15,19,23-hexamethyltetracosane (Squalane) was not irritating to eyes.

The above results are further supported by the experimental study summarized in IUCLID Dataset - Di(Tert-Dodecyl) Pentasulphide; last updated 2000, for thestructurally related read across substance, Di(tert-dodecyl) pentasulphide [CAS: 31565-23-8]. The study was performed according to OECD 405 Guidelines. Undiluted test chemical was instilled into the eyes of Hybrid albino New Zealand rabbits and observed for signs of irritation at 24,48 and 78 hours. The overall mean irritation scores for Di(tert-dodecyl) pentasulphide after 24,48,78 hours of observation were Conjunctivae : chemosis : 0.80 – Erythema : 0.61; Iris : Congestion : 0.33; Cornea : Opacity degree : 0.00.

Di(tert-dodecyl) pentasulphide can be considered not irritating to eyes.

Based on the available data for the target as well as read across substances and applying the weight of evidence approach,Pentene, 2,4,4-trimethyl-, sulfurized can be considered not irritating to eyes.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.

Justification for classification or non-classification

Available studies for Pentene, 2,4,4-trimethyl-, sulfurized indicate that it is irritating to skin and but did not cause any irritation to eyes.

Hence, Pentene, 2,4,4-trimethyl-, sulfurized can be classified under the category “Category 2” for skin and “Not Classified” for eyes.