2-octadecyl-1H-thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Test organisms (species):

Daphnia magna

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Test temperature:

18 - 22 °C, ± 1 °C constant

pH:

7.85 test initial
7.83 - 7.85 end of test

Dissolved oxygen:

8.28 mg/L initial test
8.20 - 8.35 mg/L end of test

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

93.72 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mobility

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((((((("a" or "b" or "c" or "d" )  and ("e" and ( not "f") )  )  and "g" )  and "h" )  and ("i" and ( not "j") )  )  and "k" )  and ("l" and ( not "m") )  )  and "n" )  and ("o" and "p" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aryl AND Biphenyl AND Fused carbocyclic aromatic AND Fused saturated heterocycles AND Imide AND Naphtalene AND Quinolone/ Quinolinedione/ Isoquinolinedione AND Sulfide by Organic Functional groups

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Non-covalent interaction AND Non-covalent interaction >> DNA intercalation AND Non-covalent interaction >> DNA intercalation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives AND SN1 AND SN1 >> Alkylation after metabolically formed carbenium ion species AND SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives AND SN2 AND SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation AND SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives by DNA binding by OASIS v.1.4

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Iminium Ion Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines by DNA binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates by Protein binding by OECD

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Non binder, MW>500 by Estrogen Receptor Binding

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Moderate binder, NH2 group OR Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR Non binder, non cyclic structure OR Non binder, without OH or NH2 group OR Strong binder, NH2 group OR Strong binder, OH group OR Very strong binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (Kb, pH 7)(Hydrowin) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for Chromosomal aberration by OASIS v.1.2

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> (Thio)carbamoylation of protein nucleophiles OR Acylation >> (Thio)carbamoylation of protein nucleophiles >> Isocyanates and Diisocyanates OR AN2 OR AN2 >> Michael addition to activated double bonds OR AN2 >> Michael addition to activated double bonds >> alpha, beta - Unsaturated Carbonyls and Related Compounds OR AN2 >> Michael addition to activated double bonds in heterocyclic ring systems OR AN2 >> Michael addition to activated double bonds in heterocyclic ring systems >> Pyrazolone and Pyrazolidine Derivatives OR AN2 >> Michael addition to the quinoid type structures OR AN2 >> Michael addition to the quinoid type structures >> N-Subsituted Aromatic Amines OR AN2 >> Shiff base formation with carbonyl compounds OR AN2 >> Shiff base formation with carbonyl compounds >> Pyrazolone and Pyrazolidine Derivatives by Protein binding alerts for Chromosomal aberration by OASIS v.1.2

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 7) ONLY

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates by Protein binding by OECD

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Discrete chemical by Substance Type ONLY

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= 7.66

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 16

Validity criteria fulfilled:

not specified

Conclusions:

The predicted data suggests the effective concentration (EC50) for the 6-Chlorohexan-2-one was estimated to be 93.720046997 mg/L on the basis of mobility.

Executive summary:

48 hrs aquatic toxicity study (SSS QSAR prediction model, 2016) was conducted to assess toxic effects of the 2-Octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione (CAS no 27870-92-4) and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the 6-Chlorohexan-2-one was estimated to be 93.720046997 mg/Lon the basis of mobility.

Thus based on this value, it can be concluded that the substance can be considered as toxic to aquatic organisms. Since the substance has a molecular weight of 555.823 g/mol , by speculation, the molecular size of the test substance was so large that reduce the intake rate of chemical into tissues of aquatic biota. Hence, based on this it can be considered that the chemical was not likely to be toxic to aquatic invertebrates at environmentally relevant concentrations and can be classified as non- hazardous as per the criteria of CLP regulation

Additional information

Various predicted studies for the 2-Octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dionewere reviewed to summarize the following information: 

48 hrs aquatic toxicity study (SSS QSAR prediction model, 2016) was conducted to assess toxic effects of the 2-Octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione (CAS no 27870-92-4) and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the 6-Chlorohexan-2-one was estimated to be 93.720046997 mg/Lon the basis of mobility.

 

48 hrs aquatic toxicity study (EPI suite, ECOSAR version 1.1, 2016) was conducted to assess toxic effects of the 2-Octadecyl-1H-thioxantheno (2, 1, 9-def) isoquinoline-1, 3(2H)-dione (CAS no 27870-92-4) and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the lethal concentration (LC50) for the 2-Octadecyl-1H-thioxantheno (2, 1, 9 -def) isoquinoline-1, 3(2H)-dione was estimated to be 0.000000127 mg/Lon the basis of mobility.

 

Thus based on above value, it can be concluded that the substance can be considered as toxic to aquatic organisms. Since the substance has a molecular weight of 555.823 g/mol, by speculation, the molecular size of the test substance was so large that reduce the intake rate of chemical into tissues of aquatic biota. Hence, based on this it can be considered that the chemical was not likely to be toxic to aquatic invertebrates at environmentally relevant concentrations and can be classified as non- hazardous as per the criteria of CLP regulation

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