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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Ecotoxicological information

Sediment toxicity

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Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
sediment toxicity: long-term
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 4.1/ECOSARv1.00
GLP compliance:
no
Remarks:
not applicable. QSAR model
Analytical monitoring:
not required
Vehicle:
no
Test organisms (species):
other: Earthworm
Details on test organisms:
no further information
Study type:
other: QSAR model
Test type:
other: QSAR model
Water media type:
freshwater
Type of sediment:
not specified
Limit test:
no
Duration:
14 d
Exposure phase:
total exposure duration
Hardness:
not applicable to QSAR models
Test temperature:
not applicable to QSAR models
pH:
not applicable to QSAR models
Dissolved oxygen:
not applicable to QSAR models
Salinity:
not applicable to QSAR models
Ammonia:
not applicable to QSAR models
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:
14 d
Dose descriptor:
LC50
Effect conc.:
993.122 mg/kg sediment dw
Nominal / measured:
not specified
Conc. based on:
not specified
Basis for effect:
other: QSAR model
Details on results:
LC50 (14-day, earthworm)= 993.122 mg/L (ppm)
1 kg of water has a volume of 1 L and the mg/kg and mg/L are the same.
LC50 (14-day, earthworm)= 993.122 mg/kg soil dw

Overview of QSARs estimations on sediment toxicity of  S-allyl O-pentyl dithiocarbonate

Method

 

Results

Remarks

Reference

QSAR

estimate

LC50 (14-day, earthworm)=993.122 mg/L (ppm)

 

Reliable with restrictions,

QSAR estimated data

ECOSAR Program (v1.00)

 

  

LC50 (14-day, earthworm)= 993.122 mg/L (ppm)

 

Validity criteria fulfilled:
yes
Remarks:
US EPA accepted QSAR method for chemicals properties assessment.
Conclusions:
LC50 (14-day, earthworm)= 993.122 mg/L (ppm)
1 kg of water has a volume of 1 L and the mg/kg and mg/L are the same.
LC50 (14-day, earthworm)= 993.122 mg/kg soil dw
Executive summary:

The ECOSAR QSAR model predicts that 14 -day LC50 value would to be  993.122 mg/L (ppm) for freshwater sediment.

Endpoint:
sediment toxicity: long-term
Data waiving:
other justification
Justification for data waiving:
other:

Description of key information

The ECOSAR QSAR model predicts that 14 -day LC50 value would to be  993.122 mg/L (ppm) for freshwater sediment.

Key value for chemical safety assessment

EC50 or LC50 for freshwater sediment:
993.122 mg/kg sediment dw
EC50 or LC50 for marine water sediment:
99.31 mg/kg sediment dw
EC10, LC10 or NOEC for freshwater sediment:
198.62 mg/kg sediment dw
EC10, LC10 or NOEC for marine water sediment:
19.86 mg/kg sediment dw

Additional information