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

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Endpoint:

toxicity to aquatic algae and cyanobacteria

Type of information:

experimental study

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Data is from computational model developed by USEPA

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Modelling Database - ECOSAR v.1.11

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

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

other: green algae

Test type:

static

Water media type:

freshwater

Total exposure duration:

96 h

Remarks on exposure duration:

Estimated data

Key result

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

0.004 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: Neutral Organics

Validity criteria fulfilled:

not specified

Conclusions:

The estimated EC50 values of Pentene, 2,4,4-trimethyl-, sulfurized for aquatic algae after 96 hours was 0.004 mg/l on the basis of growth rate.

Executive summary:

Based on the QSAR prediction done using the EPI Suite ECOSAR version 1.10 (2017), the 96 hours EC50 was estimated to be 0.004 mg/l on green algae for substance Pentene, 2,4,4-trimethyl-, sulfurized (CAS no. 68515 -88 -8) with growth inhibition effects.Thus, based on this value, it can be concluded that the test chemical Pentene, 2,4,4-trimethyl-, sulfurized can be considered as toxic to aquatic organisms and thus can be classified as aquatic acute category 1 as per the CLP classification criteria.

Description of key information

Based on the QSAR prediction done using the EPI Suite ECOSAR version 1.10 (2017), the 96 hours EC50 was estimated to be 0.004 mg/l on green algae for substance Pentene, 2,4,4-trimethyl-, sulfurized (CAS no. 68515-88-8) with growth inhibition effects.Thus, based on this value, it can be concluded that the test chemical Pentene, 2,4,4-trimethyl-, sulfurized can be considered as toxic to aquatic organisms and thus can be classified as aquatic acute category 1 as per the CLP classification criteria.

Key value for chemical safety assessment

EC50 for freshwater algae:

0.004 mg/L

Additional information

1 predicted datafor the target chemicalPentene, 2,4,4-trimethyl-, sulfurized (CAS no. 68515-88-8) which is supported further by total 3 weight of evidence studies (from secondary source) for its closest read across substance with logKow as the primary descriptor were reviewed for the toxicity to aquatic algae and cyanobacteria end point which are summarized as below:

 

Short term toxicity on aquatic algae and cyanobacteria of target Pentene, 2,4,4-trimethyl-, sulfurized (CAS no. 68515-88-8) is predicted using the EPI Suite ECOSAR version 1.10 (2017). The 96 hours EC50 was estimated to be 0.004 mg/l on green algae for substance Pentene, 2,4,4-trimethyl-, sulfurized (CAS no. 68515 -88 -8) with growth inhibition effects. Thus, based on this value, it can be concluded that the test chemical Pentene, 2,4,4-trimethyl-, sulfurized can be considered as toxic to aquatic organisms and thus can be classified as aquatic acute category 1 as per the CLP classification criteria.

 

In a supporting weight of evidence study of read across chemical 2 -ethylhexyl 10 -ethyl-4,4 -dioctyl-7 -oxo-8 -oxa-3,5 -dithia-4 -stannatetradecan-1 -oate (CAS no. 1557 -58 -1) from secondary source (OECD SIDS Initial Assessment Report, 2006), short term toxicity to Scenedesmus subspicatus (algae) study was carried out for 72 hrs. The study was performed according to EU Method C.3 (Algal Inhibition test). The study was based on the effects of the read across compound 2 -ethylhexyl 10 -ethyl-4,4 -dioctyl-7 -oxo-8 -oxa-3,5 -dithia-4 -stannatetradecan-1 -oate (CAS no. 1557 -58 -1) on Scenedesmus subspicatus in a static fresh water system at an temperature of 25 ± 1°C. A stock solution was prepared by adding 1.00 g of the test substance to 1.01 g of a 96% N,N-dimethylformamide : 4% polyoxy-ethylene-sorbitan monooleate (Tween 80) mixture. A 0.201 g portion of this mixture was brought final volume (1000 ml) with water so that the final test substance concentration was 100.5 mg/l. Scenedesmus subspicatus was used as test organism originally obtained from Pflanzenphysiologisches Institut University Göttingen (Germany), were maintained by the testing laboratory. Tests were conducted at a constant temperature of 25 ± 1°C and light intensity of approximately 8,000 Lux. A vehicle control (31.7 mg N,N-dimethylformamide plus 1.3 mg Tween 80) also was included in the study. Test were performed in triplicates. Temperature and pH were measured at test initiation (0 h) and test termination (72 h). 3 replicates of each test concentration and 6 replicates of the control were examined for cell concentration at 24, 48 and 72 hours. Cell densities were measured at 24, 48, and 72 hours using a cell counter. Based on the effect on growth rate of the test organism Scenedesmus subspicatus, the72hr-NOEC and EC50 values of 2 -ethylhexyl 10 -ethyl-4,4 -dioctyl-7 -oxo-8 -oxa-3,5 -dithia-4 -stannatetradecan-1 -oate (CAS No.15571 -58 -1) was determined as 0.04 and 0.17mg/L, respectively. Thus, based on EC50 value, it can be concluded that the substance 2 -ethylhexyl 10 -ethyl-4,4 -dioctyl-7 -oxo-8 -oxa-3,5 -dithia-4 -stannatetradecan-1 -oate can be considered as toxic to aquatic organisms and thus can be classified as aquatic acute category 1 as per the CLP classification criteria.

 

Another short term toxicity study to Scenedesmus subspicatus (algae) of the same read across chemical 2 -ethylhexyl 10 -ethyl-4,4 -dioctyl-7 -oxo-8 -oxa-3,5 -dithia-4 -stannatetradecan-1 -oate (CAS no. 1557 -58 -1) was carried out for 72 hrs (OECD SIDS Initial Assessment Report, 2006). The study was performed according to OECD Guideline 201 "Algae, Growth Inhibition Test”. The study was based on the effects of the read across compound 2 -ethylhexyl 10 -ethyl-4,4 -dioctyl-7 -oxo-8 -oxa-3,5 -dithia-4 -stannatetradecan-1 -oate (CAS no. 15571 -58 -1) on Scenedesmus subspicatus in a static fresh water system at an temperature of 24 ± 2°C. The stock (saturated) solution was prepared by adding 150 mg di-n-octyltin bis(2 -ethylhexylmercaptoacetate) to 1500 ml water. The solution was stirred for 48 hours and then filtered twice, once through a glass fiber filter then again through a 0.45 µm membrane filter. The stock solution was diluted to achieve five nominal test solution concentrations: 10, 18, 32, 58, and 100%. Test chemical conc. used for the study were 0.0093, 0.018, 0.035, 0.061 and 0.12 mg/l (10, 18, 32, 58, and 100%), respectively (measured conc.). Scenedesmus subspicatus was used as test organism. Tests were conducted at a constant temperature of 24 ± 2°C and light intensity of approximately 8,000 Lux, cold white fluorescent light. Test were performed in triplicates. Temperature and pH were measured at test initiation (0 h) and test termination (72 h). 3 replicates of each test concentration and 6 replicates of the control were examined for cell concentration at 24, 48 and 72 hours. Cell density was measured daily using a TOA cell counter. Based on the effect on growth rate of the test organism Scenedesmus subspicatus, the72hr-NOEC and EC50 values of 2 -ethylhexyl 10 -ethyl-4,4 -dioctyl-7 -oxo-8 -oxa-3,5 -dithia-4 -stannatetradecan-1 -oate(CAS No.15571 -58 -1) was determined as ≥ 0.06 and > 0.6mg/L, respectively. Thus, based on EC50 value, it can be concluded that the substance 2 -ethylhexyl 10 -ethyl-4,4 -dioctyl-7 -oxo-8 -oxa-3,5 -dithia-4 -stannatetradecan-1 -oate can be considered as toxic to aquatic organisms and thus can be classified as aquatic acute category 1 as per the CLP classification criteria.

 

For another read across chemical2 -ethylhexyl 10 -ethyl-4 -({2 -[(2 -ethylhexyl)oxy]-2 -oxoethyl}sulfanyl)-4 -octyl-7 -oxo-8 -oxa-3,5 -dithia-4 -stannatetradecan-1 -oate (CAS no. 27107 -89 -7), short term toxicity to Pseudokirchneriella subspicatus(algae) study was carried out for 72 hrs (OECD SIDS Initial Assessment Report, 2006). The study was performed according to EU Method C.3 (Algal Inhibition test). The study was based on the effects of the read across compound 2 -ethylhexyl 10 -ethyl-4 -({2 -[(2 -ethylhexyl)oxy]-2 -oxoethyl}sulfanyl)-4 -octyl-7 -oxo-8 -oxa-3,5 -dithia-4 -stannatetradecan-1 -oate on Pseudokirchneriella subspicatus in a static fresh water system at an temperature of 24 ± 1°C. A stock solution of the test substance was prepared (30.2 mg test substance in 1000 ml water) and test solutions were prepared as dilutions of the stock solution. Test chemical conc. used for the study were 0.123, 0.37, 1.1, 3.3, 10, and 30 mg/l, respectively. Pseudokirchneriella subspicatus was used as test organism originally obtained from were obtained from the Pflanzenphysiologisches Institut University, Göttingen, Germany. Tests were conducted at a constant temperature of 24 ± 1°C and light intensity of approximately 8,000 Lux. An untreated blank (water, 0 mg test substance/l, six replicates) was tested concurrently. Test were performed in triplicates. Temperature was monitored continuously and pH was measured at 0 and 72 hours exposure. Cell densities were measured with a TOA cell-counter every 24 hours. Based on the effect on growth rate of the test organism, the72hr-EC50 values of 2 -ethylhexyl 10 -ethyl-4 -({2 -[(2 -ethylhexyl)oxy]-2 -oxoethyl}sulfanyl)-4 -octyl-7 -oxo-8 -oxa-3,5 -dithia-4 -stannatetradecan-1 -oate (CAS No.27107 -89 -7) was determined as0.71 mg/l (nominal conc.) and in the range of 0.03 – 0.3 mg/l, respectively. Thus, based on EC50 value, it can be concluded that the substance 2 -ethylhexyl 10 -ethyl-4 -({2 -[(2 -ethylhexyl)oxy]-2 -oxoethyl}sulfanyl)-4 -octyl-7 -oxo-8 -oxa-3,5 -dithia-4 -stannatetradecan-1 -oate can be considered as toxic to aquatic organisms and thus can be classified as aquatic acute category 1 as per the CLP classification criteria.

 

Thus, based on the overall reported results for target chemical Pentene, 2,4,4-trimethyl-, sulfurized(EPI suite, 2017) and for its read across substance (from secondary source OECD SIDS Initial Assessment Report, 2006), it can be concluded that the test substance4Pentene, 2,4,4-trimethyl-, sulfurizedcan be considered as toxic to aquatic environment and thus can be classified as aquatic acute category 1 as per the CLP classification criteria.