S-allyl O-pentyl dithiocarbonate

Long-term toxicity to fish

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

fish life cycle toxicity

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 adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction:US EPA accepted QSAR method for chemicals properties assessment.

Qualifier:

according to guideline

Guideline:

other: QSAR

Principles of method if other than guideline:

ECOSAR Program (v1.00)

GLP compliance:

no

Remarks:

not applicable to QSAR models

Analytical monitoring:

not required

Vehicle:

not specified

Test organisms (species):

other: Fish species

Details on test organisms:

no further information

Test type:

other: QSAR model

Water media type:

freshwater

Limit test:

no

Total exposure duration:

30 d

Hardness:

not applicable. QSAR model

Test temperature:

not applicable. QSAR model

pH:

not applicable. QSAR model

Dissolved oxygen:

not applicable. QSAR model

Salinity:

not applicable. QSAR model

Details on test conditions:

SMILES : O(C(=S)SCC=C)CCCCC
CHEM : Carbonic acid, dithio-, S-allyl O-pentyl ester
CAS Num: 2956-12-9
MOL FOR: C9 H16 O1 S2
MOL WT : 204.35
Log Kow: 3.329 (EPISuite Kowwin v1.68 Estimate)
Wat Sol: 59.63 (mg/L, EPISuite WSKowwin v1.43 Estimate)

Reference substance (positive control):

no

Duration:

30 d

Dose descriptor:

NOEC

Effect conc.:

0.26 mg/L

Nominal / measured:

not specified

Conc. based on:

not specified

Basis for effect:

not specified

Remarks on result:

other: cited as a ChV value

Details on results:

Using the EPIWIN ECOSAR QSAR model, a 30-day NOEC , cited as a ChV (chronic value) for fresh water fish of 0.260 mg/l was established.
Fish 30-day ChV = 0.260 mg/L (ppm)
Fish (SW) 30-day ChV = 1.168 mg/L (ppm

Overview of QSARs estimations on long term aquatic toxicity of  S-allyl O-pentyl dithiocarbonate

to fish

Method	Results	Remarks	Reference
QSAR estimate	Fish, 96-hr LC50 =4.573 mg/L (ppm) Fish, 96-hr (SW) LC50 =6.412 mg/L (ppm) Fish 30-day ChV =0.260 mg/L (ppm) Fish (SW) 30-day ChV =1.168mg/L (ppm)	Reliable with restrictions, QSAR estimated data	ECOSAR Program (v1.00)

 

 

Fish, 96-hr LC50 =4.573mg/L (ppm)

Fish, 96-hr (SW) LC50 =6.412 mg/L (ppm)

Fish 30-day ChV =0.260 mg/L (ppm)

Fish (SW) 30-day ChV =1.168mg/L (ppm)

 

 

Validity criteria fulfilled:

yes

Remarks:

US EPA accepted QSAR method for chemicals properties assessment.

Conclusions:

Using the EPIWIN ECOSAR QSAR model, a 30-day NOEC , cited as a ChV (chronic value) for fresh water fish of 0.260 mg/l was established.
Fish 30-day ChV =0.260 mg/L (ppm)
Fish (SW) 30-day ChV =1.168mg/L (ppm)

Executive summary:

The ECOSAR QSAR model predicts that NOEC, cited as a ChV (chronic value) for fresh water fish would to be 0.260 mg/l therefore the substance is highly toxic to fishes.

Reference 2

Endpoint:

fish life cycle toxicity

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 adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction: US EPA accepted QSAR method for chemicals properties assessment.

Qualifier:

according to guideline

Guideline:

other: QSAR

Principles of method if other than guideline:

ECOSAR Program (v1.00)

GLP compliance:

no

Remarks:

not applicable to QSAR models

Analytical monitoring:

not required

Vehicle:

not specified

Test organisms (species):

other: Fish species

Details on test organisms:

no further information

Test type:

other: QSAR model

Water media type:

saltwater

Limit test:

no

Total exposure duration:

30 d

Hardness:

not applicable. QSAR model

Test temperature:

not applicable. QSAR model

pH:

not applicable. QSAR model

Dissolved oxygen:

not applicable. QSAR model

Salinity:

not applicable. QSAR model

Details on test conditions:

SMILES : O(C(=S)SCC=C)CCCCC
CHEM : Carbonic acid, dithio-, S-allyl O-pentyl ester
CAS Num: 2956-12-9
MOL FOR: C9 H16 O1 S2
MOL WT : 204.35
Log Kow: 3.329 (EPISuite Kowwin v1.68 Estimate)
Wat Sol: 59.63 (mg/L, EPISuite WSKowwin v1.43 Estimate)

Reference substance (positive control):

no

Duration:

30 d

Dose descriptor:

NOEC

Effect conc.:

1.168 mg/L

Nominal / measured:

not specified

Conc. based on:

not specified

Basis for effect:

not specified

Remarks on result:

other: cited as a ChV value

Details on results:

Using the EPIWIN ECOSAR QSAR model, a 30-day NOEC , cited as a ChV (chronic value) for marine water fish of 1.168 mg/l was established.
Fish 30-day ChV =0.260 mg/L (ppm)
Fish (SW) 30-day ChV =1.168 mg/L (ppm)

Overview of QSARs estimations on long term aquatic toxicity of  S-allyl O-pentyl dithiocarbonate

to fish

Method	Results	Remarks	Reference
QSAR estimate	Fish, 96-hr LC50 =4.573mg/L (ppm) Fish, 96-hr (SW) LC50 =6.412mg/L (ppm) Fish 30-day ChV =0.260mg/L (ppm) Fish (SW) 30-day ChV =1.168mg/L (ppm)	Reliable with restrictions, QSAR estimated data	ECOSAR Program (v1.00)

 

Fish, 96-hr LC50 =4.573mg/L (ppm)

Fish, 96-hr (SW) LC50 =6.412mg/L (ppm)

Fish 30-day ChV =0.260 mg/L (ppm)

Fish (SW) 30-day ChV =1.168 mg/L (ppm)

 

 

Validity criteria fulfilled:

yes

Remarks:

US EPA accepted QSAR method for chemicals properties assessment.

Conclusions:

Using the EPIWIN ECOSAR QSAR model, a 30-day NOEC , cited as a ChV (chronic value) for marine water fish of 1.168 mg/l was established.
Fish 30-day ChV =0.260 mg/L (ppm)
Fish (SW) 30-day ChV =1.168 mg/L (ppm)

Executive summary:

The ECOSAR QSAR model predicts that NOEC, cited as a ChV (chronic value) for marine water fish (SW) would to be 1.168 mg/l therefore the substance is moderately toxic to fishes.

Reference 3

Endpoint:

fish early-life stage toxicity

Type of information:

other: published data

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Justification for type of information:

Potassium O-pentyl dithiocarbonate is similar to S-allyl O-pentyl dithiocarbonate . Comparable metabolism would occur.

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 210 (Fish, Early-Life Stage Toxicity Test)

GLP compliance:

yes

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Oncorhynchus mykiss (previous name: Salmo gairdneri)

Details on test organisms:

SPECIES #
(NAME): 4 Oncorhynchus mykiss (Rainbow Trout)
AGE: NR NR
LIFE STAGE: fingerling
COMMENT: 6.8 G, 8.8 CM

Test type:

flow-through

Water media type:

freshwater

Limit test:

no

Total exposure duration:

28 d

Hardness:

118 TO 125 mg/L CaCO3

Test temperature:

10 0C

pH:

7.9 to 8.2

Dissolved oxygen:

NR

Salinity:

NR

Nominal and measured concentrations:

TYPE VALUE RANGES STANDARD CONC (ug/L) IONCIC FRACTION
F 1000 NR TO NR 1000 ug/L NR

Details on test conditions:

TEST CONDITIONS
STUDY TYPE:
MEDIA: FW (Fresh water)
LOCATION: LAB (Laboratory, indoor)
CONTROL: I (insufficient control)
EXPOSURE TYPE: F ( flow-through)
APPLICATION FREQ.: NR CON
EXPOSURE DUR.: 28 day(s)
STAND DUR. (D): 28 day(s)
TEST CONCENTRATION
CHEM ANAL. METHOD: unmeasured
UNIT OF MEASURE: ug/L micrograms per liter

TYPE VALUE RANGES STANDARD CONC (ug/L) IONCIC FRACTION
F 1000 NR TO NR 1000 ug/L NR

WATER QUALITY VALUE RANGE (UNIT)
TEMPERATURE: 10 NR TO NR C
pH: NR 7.9 TO 8.2
HARDNESS: NR 118 TO 125 mg/L CaCO3
SALINITY: NR NR TO NR
ALKALINITY: NR NR TO NR mg/L CaCO3
CONDUCTIVITY: NR NR TO NR NR
DISSOLVED OXYGEN: NR NR TO NR mg/l
ORGANIC CARBON (NR): NR NR TO NR NR

Reference substance (positive control):

no

Duration:

28 d

Dose descriptor:

other: LC100

Effect conc.:

1 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

mortality

Remarks on result:

other: Under flow-through conditions the Potassium amyl xanthate induced 100% mortality in Oncorhynchus mykiss (Rainbow Trout) at 1 mg/l (LC100).

Details on results:

Under flow-through conditions the Potassium amyl xanthate induced 100% mortality in Oncorhynchus mykiss (Rainbow Trout) at 1 mg/l (LC100).

EFFECT RESULTS
EFFECT: Mortality
TREND: NR
RESPONSE SITE:NR
% EFFECT: NR
EFFECT MEASUREMENT: Mortality

ENDPOINT: Lethal concentration to 100% of test organisms
ENDPOINT ASSIGN.: X
SIGNIFICANCE: NA
LEVEL: NA
BCF Value (F): NR ( NR to NR)

Validity criteria fulfilled:

not specified

Conclusions:

Under flow-through conditions the Potassium amyl xanthate induced 100% mortality in Oncorhynchus mykiss (Rainbow Trout) at 1 mg/l (LC100).
Potassium O-pentyl dithiocarbonate is similar to S-allyl O-pentyl dithiocarbonate . Comparable metabolism would occur.

Reference 4

Endpoint:

fish short-term toxicity test on embryo and sac-fry stages

Type of information:

other: published data

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Justification for type of information:

Carbon disulphide (CAS number 75–15–0) is both reagents used in the manufacture of S-allyl O-pentyl dithiocarbonate. Therefore, Carbon disulphide (CAS number 75–15–0) need to be considered in the assessment of S-allyl O-pentyl dithiocarbonate.Comparable metabolism would occur.

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 212 (Fish, Short-term Toxicity Test on Embryo and Sac-Fry Stages)

Deviations:

no

Remarks:

The test was carried out for maximally 10 days in closed vessels, with renewal of test solution every 2-3 days. The actual concentration was not measured. The test did not follow a particular guideline (not available at the time the study was performed),

Principles of method if other than guideline:

Eggs from Danio rerio were introduced in the test solutions. Incubation started within 4 hours after spawning. Daily observations were made on survival of eggs and larvae, hatching and malformations. The test was semi-static with renewal after 2 - 3 days in closed containers.

GLP compliance:

yes

Analytical monitoring:

no

Vehicle:

yes

Details on test solutions:

Vehicle was methanol or DMSO, < 0.1 mg/L test solution

Test organisms (species):

Danio rerio (previous name: Brachydanio rerio)

Details on test organisms:

Obtained from a local aquarium retailer
SPECIES #
(NAME): 5156 Danio rerio
(Zebra Danio)
AGE: NA gts
LIFE STAGE: egg(s)

Test type:

semi-static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

8 d

Hardness:

13 dH

Test temperature:

25 +/- 2 °C

pH:

8.2

Dissolved oxygen:

100 % Sat

Nominal and measured concentrations:

Nominal concentrations: 0.024, 0.076, 0.243 and 0.778 mg/L and 1, 2.5 and 6.25 mg/L.

Details on test conditions:

Test containers were glass tubes with teflon-tapered screw caps.
TEST CONDITIONS
STUDY TYPE:
MEDIA: FW (Fresh water)
LOCATION: LAB (Laboratory, indoor)
CONTROL: V (Carrier or solvent )
EXPOSURE TYPE: R ( semi -static)
APPLICATION FREQ.: 2-3 E X D(2-3 times every day)
EXPOSURE DUR.: 8 day(s)
STAND DUR. (D): 8 day(s)
TEST CONCENTRATION
CHEM ANAL. METHOD: unmeasured
UNIT OF MEASURE: ug/L micrograms per liter

TYPE VALUE RANGES STANDARD CONC (ug/L) IONCIC FRACTION
F 2500 NR TO NR 2500 ug/L NR

WATER QUALITY VALUE RANGE (UNIT)
TEMPERATURE: 25 NR TO NR C
pH: 8.2 NR TO NR
HARDNESS: 13 NR TO NR dH
SALINITY: NR NR TO NR
ALKALINITY: NR NR TO NR mg/L CaCO3
CONDUCTIVITY: NR NR TO NR NR
DISSOLVED OXYGEN: 100 NR TO NR % Sat
ORGANIC CARBON (NR): NR NR TO NR NR

Reference substance (positive control):

not specified

Duration:

8 d

Dose descriptor:

NOEC

Effect conc.:

2.5 mg/L

Nominal / measured:

nominal

Conc. based on:

act. ingr.

Basis for effect:

mortality

Duration:

8 d

Dose descriptor:

NOEC

Effect conc.:

1 mg/L

Nominal / measured:

nominal

Conc. based on:

act. ingr.

Basis for effect:

number hatched

Duration:

8 d

Dose descriptor:

NOEC

Effect conc.:

2.5 mg/L

Nominal / measured:

nominal

Conc. based on:

act. ingr.

Basis for effect:

other: malformations

Duration:

8 d

Dose descriptor:

NOEC

Effect conc.:

6.71 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

mortality

Remarks on result:

other: On a molecular weight scaled basis, the NOEC for S-allyl O-pentyl dithiocarbonat would be 6.71 mg/l. (2.5 x 204.35) /76.13 =6.71 mg/l

Duration:

8 d

Dose descriptor:

NOEC

Effect conc.:

2.26 mg/L

Nominal / measured:

nominal

Conc. based on:

act. ingr.

Basis for effect:

number hatched

Details on results:

Specific malformations were observed in the development of the notochord 2 days after fertilisation. The notochords were abnormally stretched and were twisted and distorted. Malformations in the muscle tissue and organ dislocations were also observed. Other sublethal effects: oedemous bodies, failure to hatch or to shed the eggshell, lumpy skin, incomplete fins.

Effect of CS₂on hatching of eggs and survival of larvae of Danio rerio

Nominal concentration [mg/L]	0 d	1 d	3 d		4 d		5 d		6 d		8 d
	Eggs	Eggs	Eggs	Larvae	Eggs	Larvae	Eggs	Larvae	Eggs	Larvae	Eggs	Larvae
Control	30	28	25	3	6	22	0	28	0	28	0	28
1	30	29	8	21	0	29	0	29	0	29	0	29
2.5	30	29	28	1	27	3	20	9	13	16	0	29
6.25	30	28	27	1	26	2	26	2	24	6	6	10

 

Validity criteria fulfilled:

yes

Conclusions:

The S-allyl O-pentyl dithiocarbonat (CAS No. 2956-12-9), the subject of this dossier) is expected to exhibit very similar toxicity to Carbon disulphide (CS2, (CAS No. 75-15-0)), Comparable metabolism would occur.
On a molecular weight scaled basis, the NOEC for S-allyl O-pentyl dithiocarbonat would be 6.71 mg/l. (2.5 x 204.35) /76.13 =6.71 mg/l

Executive summary:

The effect of CS2 was studied in an Early Life Stage test with Danio rerio (zebra fish). The test resembled the OECD 212 test, but was carried out in sealed vessels for 8 days to prevent the escape of volatile CS2.

The S-allyl O-pentyl dithiocarbonat (CAS No. 2956-12-9), the subject of this dossier) is expected to exhibit very similar toxicity to Carbon disulphide (CS2, (CAS No. 75-15-0)),  Comparable metabolism would occur.

On a molecular weight scaled basis, the NOEC for S-allyl O-pentyl dithiocarbonat  would be 6.71 mg/l.  (2.5 x 204.35) /76.13 =6.71 mg/l

Description of key information

The ECOSAR QSAR model predicts that NOEC, cited as a ChV (chronic value) for fresh water fish would to be 0.260 mg/l therefore the substance is highly toxic to fishes.

The ECOSAR QSAR model predicts that NOEC, cited as a ChV (chronic value) for marine water fish (SW) would to be 1.168 mg/l therefore the substance is moderately toxic to fishes.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

0.26 mg/L

Marine water fish

Marine water fish

Effect concentration:

1.168 mg/L