S-allyl O-pentyl dithiocarbonate

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Reference 1

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 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 model

Principles of method if other than guideline:

EPI Suite v 4.0/ECOSARv1.00

GLP compliance:

no

Remarks:

not applicable. QSAR model

Analytical monitoring:

not required

Vehicle:

no

Test organisms (species):

other: Mysid shrimp

Details on test organisms:

Scientific name: Americamysis bahia
Common name: Opossum shrimp, Mysid shrimp, Mysids

Test type:

other: QSAR model

Water media type:

freshwater

Limit test:

no

Total exposure duration:

96 h

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

Nominal and measured concentrations:

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):

not required

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

3.276 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

mortality

Details on results:

The ECOSAR QSAR model predicts that LC50 for fresh water species cited would to be 3.276 mg/l therefore that the substance is effectively moderately toxic to Mysid shrimp.

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

 to Mysid shrimp   

 

Method	Results	Remarks	Reference
QSAR estimate	Mysid Shrimp, 96 -hr, LC50= 3.276 mg/L (ppm) Mysid Shrimp (SW), 30-day, ChV (chronic value) = 16.053 mg/L (ppm)	Reliable with restrictions, QSAR estimated data	ECOSAR Program (v1.00)

 

     

Mysid Shrimp, 96 -hr, LC50= 3.276 mg/L (ppm)

Mysid Shrimp (SW), 30-day, ChV (chronic value) =16.053 mg/L (ppm)

 

Validity criteria fulfilled:

yes

Remarks:

US EPA accepted QSAR method for chemicals properties assessment.

Conclusions:

The ECOSAR QSAR model predicts that LC50 for fresh water species cited would to be 3.276 mg/l therefore that the substance is effectively moderately toxic to Mysid shrimp.

Executive summary:

The ECOSAR QSAR model predicts that LC50 for fresh water species cited would to be 3.276 mg/l therefore that the substance is effectively moderately toxic to Mysid shrimp.

 

 

Reference 2

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 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 model

Principles of method if other than guideline:

EPI Suite v 4.0/ECOSARv1.00

GLP compliance:

no

Remarks:

not applicable. QSAR model

Analytical monitoring:

not required

Vehicle:

no

Test organisms (species):

other: Daphnid species

Test type:

other: QSAR model

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

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

Nominal and measured concentrations:

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):

not required

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

8.244 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

mortality

Overview of QSARs estimations on short-term aquatic toxicity of

S-allyl O-pentyl dithiocarbonate

to Daphnid     

Method	Results	Remarks	Reference
QSAR estimate	Daphnid , 48-hr LC50 = 8.244 mg/L (ppm)   Daphnid, 30-day, ChV (chronic value) = 3.846 mg/L (ppm)	Reliable with restrictions, QSAR estimated data	ECOSAR Program (v1.00)

 

The ECOSAR QSAR model predicts that LC50 for fresh water species cited would to be   8.244 mg/l therefore that the substance is effectively moderately toxic to Daphnid. 

 

Daphnid , 48-hr LC50 =8.244 mg/L (ppm)

Daphnid, 30-day, ChV (chronic value) =3.846mg/L (ppm)

 

Validity criteria fulfilled:

yes

Remarks:

US EPA accepted QSAR method for chemicals properties assessment.

Conclusions:

The ECOSAR QSAR model predicts that LC50 for fresh water species cited would to be   8.244 mg/l therefore that the substance is effectively moderately toxic to Daphnid. 
 

Executive summary:

The ECOSAR QSAR model predicts that LC50 for fresh water species cited would to be   8.244 mg/l therefore that the substance is effectively moderately toxic to Daphnid. 

 Daphnid , 48-hr LC50 =8.244 mg/L (ppm)

Reference 3

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

other: published data

Adequacy of study:

key study

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:

according to guideline

Guideline:

OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)

GLP compliance:

yes

Analytical monitoring:

no

Vehicle:

no

Test organisms (species):

Daphnia magna

Details on test organisms:

SPECIES #
(NAME): 5 Daphnia magna (Water Flea)
AGE: NR NR
LIFE STAGE: not reported, unknown
COMMENT: NR

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

24 h

Hardness:

NR

Test temperature:

NR

pH:

NR

Dissolved oxygen:

NR

Salinity:

NR

Nominal and measured concentrations:

TYPE VALUE RANGES STANDARD CONC (ug/L) IONCIC FRACTION
F 3000 NR TO NR 3000 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: S ( static)
APPLICATION FREQ.: 1 X
EXPOSURE DUR.: 24 hour(s)
STAND DUR. (D): 1 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 3000 NR TO NR 3000 ug/L NR

WATER QUALITY VALUE RANGE (UNIT)
TEMPERATURE: NR NR TO NR C
pH: NR NR TO NR
HARDNESS: NR NR TO NR 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:

24 h

Dose descriptor:

EC50

Effect conc.:

3 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

mobility

Details on results:

EFFECT RESULTS
EFFECT:Intoxication
TREND:NR
RESPONSE SITE:NR
% EFFECT:NR
EFFECT MEASUREMENT:Immobile

ENDPOINT: Effective concentration to 50% of test organisms
ENDPOINT ASSIGN.:X
SIGNIFICANCE: NA
LEVEL:NA
BCF Value (F): NR ( NR to NR
OTHER EFFECTS: EC10-95, FATE

Validity criteria fulfilled:

yes

Conclusions:

A 24 h EC50 of 3 mg/L has been determined for the effects of the test substance on immobilation of the Daphnia magna .

Reference 4

Endpoint:

short-term toxicity to aquatic invertebrates

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.

Qualifier:

according to guideline

Guideline:

OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)

Deviations:

yes

Remarks:

incubation in sealed vessels due to volatility of CS2

GLP compliance:

no

Analytical monitoring:

no

Vehicle:

no

Details on test solutions:

- Stock solution were prepared fresh each day.
- Test solutions were renewed daily.

Test organisms (species):

Daphnia magna

Details on test organisms:

SPECIES #
(NAME): 5 Daphnia magna
(Water Flea)
AGE: NR NR
LIFE STAGE: not reported, unknown
COMMENT: Food: Chlorella pyrenoidosa

Test type:

semi-static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

Hardness:

225 mg CaCO3/L

Test temperature:

20 °C

pH:

8.1

Dissolved oxygen:

Not reported

Salinity:

Not reported

Nominal and measured concentrations:

TEST CONCENTRATION
CHEM ANAL. METHOD: unmeasured
UNIT OF MEASURE: ug/L micrograms per liter

TYPE VALUE RANGE STANDARD CONC (ug/L) ION
F 2100 1900 TO2200 2100 (1900-2200) ug/L NR

Details on test conditions:

Tests were carried out in sealed vessels to prevent evaporation of CS2.
The complete compostion of the test medium is given in Van Leeuwen and Maas, Environ. Pollution A37: 105-115 (1985).
Daphnids were fed with algal cells (Chlorella pyrenoidosa), 1E5 cells/mL.

Reference substance (positive control):

no

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

2.1 mg/L

Nominal / measured:

nominal

Conc. based on:

act. ingr.

Basis for effect:

mobility

Remarks on result:

other: 95% C.I.: 1.9 - 2.2 mg/L

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

5.64 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

mobility

Remarks on result:

other: On a molecular weight scaled basis, the EC50 would be 5.64 mg/l. (2.1 x 204.35) /76.13 =5.64 mg/l

Details on results:

The S-allyl O-pentyl dithiocarbonate (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 EC50 would be 5.64 mg/l. (2.1 x 204.35) /76.13 =5.64 mg/l

Validity criteria fulfilled:

yes

Conclusions:

The 48-h EC50 for Daphnia magna in a sealed system was 2.1 mg /L.
The S-allyl O-pentyl dithiocarbonate (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 EC50 would be 5.64 mg/l. (2.1 x 204.35) /76.13 =5.64 mg/l

Executive summary:

The S-allyl O-pentyl dithiocarbonate  (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 EC50 would be 5.64 mg/l.  (2.1 x 204.35) /76.13 =5.64 mg/l

Description of key information

The ECOSAR QSAR model predicts that LC50 for fresh water species cited would to be   8.244 mg/l therefore that the substance is effectively moderately toxic to Daphnid. 

The ECOSAR QSAR model predicts that LC50 for fresh water species cited would to be 3.276 mg/l therefore that the substance is effectively moderately toxic to Mysid shrimp.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

8.244 mg/L

Marine water invertebrates

Marine water invertebrates

Effect concentration:

0.82 mg/L