6-chlorohexan-2-one

Endpoint summary

Description of key information

The substance 6-chlorohexan-2-one is determined to be non-toxic by oral, inhalative and dermal route of exposure.

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records

Reference

Endpoint:

acute toxicity: oral

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data is from QSAR Toolbox version 3.3

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: as below

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

no

Test type:

other: Predicted data

Limit test:

no

Species:

mouse

Strain:

Swiss Webster

Sex:

male

Details on test animals or test system and environmental conditions:

No data avaialble

Route of administration:

oral: gavage

Vehicle:

CMC (carboxymethyl cellulose)

Details on oral exposure:

No data avaialble

Doses:

2608.43 mg/kg bw

No. of animals per sex per dose:

10

Control animals:

yes

Details on study design:

No data avaialble

Statistics:

No data avaialble

Preliminary study:

No data avaialble

Sex:

male

Dose descriptor:

LD50

Effect level:

2 608.437 mg/kg bw

Based on:

test mat.

95% CL:

1 170 - 5 820

Remarks on result:

other: 50 % mortality observed

Mortality:

No data avaialble

Clinical signs:

No data avaialble

Body weight:

No data avaialble

Gross pathology:

No data avaialble

Other findings:

No data avaialble

The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Neutral Organics by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alkyl halide AND Ketone by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkyl halide AND Ketone by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Carbonyl, aliphatic attach [-C(=O)-] AND Chlorine, aliphatic attach [-Cl] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Alkyl chloride AND Alkyl halide AND Carbonyl compound AND Halogen derivative AND Ketone by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Quinones OR AN2 >> Michael-type addition on alpha, beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered Lactones OR AN2 >> Shiff base formation for aldehydes OR AN2 >> Shiff base formation for aldehydes >> Haloalkane Derivatives with Labile Halogen OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Quinones OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitro Azoarenes OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones OR SN1 OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitro Azoarenes OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroarenes with Other Active Groups OR SN2 OR SN2 >> Acylation involving a leaving group  OR SN2 >> Acylation involving a leaving group  >> Haloalkane Derivatives with Labile Halogen OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkane Derivatives with Labile Halogen OR SN2 >> Alkylation, ring opening SN2 reaction OR SN2 >> Alkylation, ring opening SN2 reaction >> Four- and Five-Membered Lactones OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.3

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non binder, without OH or NH2 group OR Strong binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O AND Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N by Chemical elements

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Alkyl chloride AND Alkyl halide AND Carbonyl compound AND Halogen derivative AND Ketone by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Alcohol OR Dialkylether OR Ether OR Hydroxy compound OR Primary alcohol OR Secondary alcohol by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Halogenated aliphatic compounds (Hepatotoxicity) Rank A by Repeated dose (HESS)

Domain logical expression index: "q"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.669

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.06

Interpretation of results:

not classified

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The acute median lethal dose (LD50) value of 6-chlorohexan-2-one in mouse is estimated to be 2608.43 mg/kg bw.

Executive summary:

Acute oral toxicity was estimated by using QSAR Toolbox 3.3 in Swiss Webster male mice by using 6-chlorohexan-2-onein the concentration of 2608.43 mg/kg bw orally. 50% mortality was observed in treated mice. Therefore, estimated LD50 was considered to be 2608.43 mg/kg bw when Swiss Webster male mice were treated with 1-(3-chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one orally. 

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LD50

Value:

2 608.43 mg/kg bw

Quality of whole database:

Data is predicted using QSAR Toolbox version 3.3

Acute toxicity: via inhalation route

Link to relevant study records

Reference

Endpoint:

acute toxicity: inhalation

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data is from QSAR Toolbox version 3.3

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: as below

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

no

Test type:

other: Predicted data

Limit test:

no

Species:

rat

Strain:

other: Charles River albino

Sex:

male/female

Details on test animals or test system and environmental conditions:

No data available

Route of administration:

inhalation: vapour

Type of inhalation exposure:

not specified

Vehicle:

air

Details on inhalation exposure:

No data available

Analytical verification of test atmosphere concentrations:

not specified

Duration of exposure:

4 h

Concentrations:

no data

No. of animals per sex per dose:

5/sex/dose

Control animals:

not specified

Details on study design:

No data available

Statistics:

No data available

Preliminary study:

No data available

Sex:

male/female

Dose descriptor:

LC50

Effect level:

24.987 mg/L air

Based on:

test mat.

95% CL:

6.59 - 56.6

Exp. duration:

4 h

Remarks on result:

other: 50 % mortality observed

Mortality:

No data available

Clinical signs:

other: No data available

Body weight:

No data available

Gross pathology:

No data available

Other findings:

No data available

The prediction was based on dataset comprised from the following descriptors: LC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Neutral Organics by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alkyl halide AND Ketone by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkyl halide AND Ketone by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Carbonyl, aliphatic attach [-C(=O)-] AND Chlorine, aliphatic attach [-Cl] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Alkyl chloride AND Alkyl halide AND Carbonyl compound AND Halogen derivative AND Ketone by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR AN2 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters OR AN2 >> Shiff base formation for aldehydes OR AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane Derivatives OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Coumarins OR Radical OR Radical >> Generation of ROS by glutathione depletion (indirect) OR Radical >> Generation of ROS by glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Coumarins OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups OR SN1 OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroarenes with Other Active Groups OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Acylation involving a leaving group  OR SN2 >> Acylation involving a leaving group  >> Geminal Polyhaloalkane Derivatives OR SN2 >> Acylation involving a leaving group after metabolic activation OR SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction >> Monohaloalkanes OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Monohaloalkanes OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Coumarins OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> Nucleophilic substitution after carbenium ion formation OR SN2 >> Nucleophilic substitution after carbenium ion formation >> Monohaloalkanes OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.3

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O AND Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N OR Group 17 - Halogens F by Chemical elements

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Amineptine (Hepatotoxicity) Alert OR Aromatic hydrocarbons (Liver enzyme induction) Rank C OR Chlorphentermine (Hepatotoxicity) Alert OR Halobenzenes (Hepatotoxicity) Rank A OR Halobenzenes (Renal toxicity) Rank A by Repeated dose (HESS)

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for skin sensitization by OASIS v1.3

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones OR SN2 OR SN2 >> Nucleophilic substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> alpha-Activated haloalkanes  by Protein binding alerts for skin sensitization by OASIS v1.3

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Class 1 (narcosis or baseline toxicity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "o"

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

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Not categorized by OECD HPV Chemical Categories

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Long chain alcohols by OECD HPV Chemical Categories

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.629

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.92

Interpretation of results:

not classified

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

Estimated LC50 was considered to be 24.986667633 mg/L air when Charles River albino male and female rats were treated with 1-(3-chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one inhaled by air.

Executive summary:

In a acute inhalation toxicity was estimated by using QSAR Toolbox 3.3 in Charles River albino male and female rats by using 6-chlorohexan-2-oneinhaled by air. 50% mortality was observed in treated rats. Therefore, estimated LC50 was considered to be 24.986667633 mg/L air when Charles River albino male and female rats were treated with 1-(3-chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one inhaled by air.

This value indicates that the substance is not expected to exhibit acute toxicity by inhalation route as per the CLP criteria.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LC50

Value:

24 980 mg/m³

Quality of whole database:

Data is predicted using QSAR Toolbox version 3.3

Acute toxicity: via dermal route

Link to relevant study records

Reference

Endpoint:

acute toxicity: dermal

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data is from QSAR Toolbox version 3.3

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: as below

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

no

Test type:

other: predicted data

Limit test:

no

Species:

rabbit

Strain:

New Zealand White

Sex:

male

Details on test animals or test system and environmental conditions:

No data available

Type of coverage:

occlusive

Vehicle:

unchanged (no vehicle)

Details on dermal exposure:

No data available

Duration of exposure:

24 hours

Doses:

no data

No. of animals per sex per dose:

4 males/dose level

Control animals:

not specified

Details on study design:

No data available

Statistics:

No data available

Sex:

male

Dose descriptor:

LD50

Effect level:

3 562.542 mg/kg bw

Based on:

test mat.

95% CL:

2 350 - 5 393

Remarks on result:

other: 50 % mortality observed

Mortality:

No data available

Clinical signs:

No data available

Body weight:

No data available

Gross pathology:

No data available

Other findings:

No data available

The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average value from the 7 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Neutral Organics by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alkyl halide AND Ketone by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkyl halide AND Ketone by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Carbonyl, aliphatic attach [-C(=O)-] AND Chlorine, aliphatic attach [-Cl] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Alkyl chloride AND Alkyl halide AND Carbonyl compound AND Halogen derivative AND Ketone by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Quinones OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR AN2 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters OR AN2 >> Shiff base formation for aldehydes OR AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane Derivatives OR AN2 >> Shiff base formation for aldehydes >> Haloalkane Derivatives with Labile Halogen OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Quinones OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones OR SN1 OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroarenes with Other Active Groups OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Acylation involving a leaving group  OR SN2 >> Acylation involving a leaving group  >> Geminal Polyhaloalkane Derivatives OR SN2 >> Acylation involving a leaving group  >> Haloalkane Derivatives with Labile Halogen OR SN2 >> Acylation involving a leaving group after metabolic activation OR SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction >> Monohaloalkanes OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkane Derivatives with Labile Halogen OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Monohaloalkanes OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> Nucleophilic substitution after carbenium ion formation OR SN2 >> Nucleophilic substitution after carbenium ion formation >> Monohaloalkanes OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.3

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Non binder, MW>500 OR Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "j"

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

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O AND Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N OR Group 17 - Halogens Br by Chemical elements

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "n"

Similarity boundary:Target: CC(=O)CCCCCl
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Perhexiline (Hepatotoxicity) Alert OR Valproic acid (Hepatotoxicity) Alert by Repeated dose (HESS)

Domain logical expression index: "q"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.33

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.01

Interpretation of results:

not classified

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

Estimated LD50 was considered to be 3562.542480469 mg/kg bw when New Zealand White male rabbit were treated with 1-(3-chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one dermally.

Executive summary:

Acute dermal toxicity was estimated by using QSAR Toolbox 3.3 in New Zealand White male rabbit by using6-chlorohexan-2-oneapplied dermally. 50% mortality was observed in treated rabbit. Therefore, estimated LD50 was considered to be 3562.542480469 mg/kg bw when New Zealand White male rabbit were treated with 1-(3-chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one dermally.

This value indicates that the substance is not expected to exhibit acute toxicity by dermal route as per the CLP criteria.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LD50

Value:

3 562.54 mg/kg bw

Quality of whole database:

Data is predicted using QSAR Toolbox version 3.3

Additional information

Acute oral toxicity:

Data available for target6-chlorohexan-2-one(CAS no 10226-30-9) and it’s read across Methyl heptyl ketone; nonan-2-one (CAS no 821-55-6), 2-Octanone; n-hexyl methyl ketone (CAS no 111-13-7) and 1-Propanol, 3-chloro, acetate (CAS no 628-09-1) for acute oral toxicity are summarized as below 

Based on the prediction done by QSAR Toolbox 3.3 (2016), acute oral toxicity was estimated in Swiss Webster male mice by using6-chlorohexan-2-onein the concentration of 2608.43 mg/kg bw orally. 50% mortality was observed in treated mice. Therefore, estimated LD50 was considered to be 2608.43 mg/kg bw when Swiss Webster male mice were treated with 1-(3-chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one orally. 

In study conducted by Morenoet algiven in monographs (1988), acute oral toxicity was evaluated in rats by using Methyl heptyl ketone; nonan-2-one in the concentration of 5000 mg/kg bw orally. One animal died out of 10 treated rats. Therefore, LD50 was considered to be > 5000 mg/kg bw when rats were treated with Methyl heptyl ketone; nonan-2-oneorally.

In a study conducted by Morenoet algiven in monographs (1975), acute oral toxicity was evaluated in rats by using 2-Octanone; n-hexyl methyl ketone in the concentration of 5000 mg/kg bw orally. No mortality was observed in treated rats. Therefore, LD50 was considered to be > 5000 mg/kg bw when rats were treated with 2-Octanone; n-hexyl methyl ketone orally.

In a study given by registry of toxic effect of chemical substance database (2016) for read across, acute oral toxicity was evaluated in rats by using 1-Propanol, 3-chloro, acetate in the concentration of 5290 mg/kg bw orally. 50% mortality was observed in treated mice. Muscle contraction or spasticity was observed was observed in treated mice. In addition, ulceration or bleeding from stomach in gastrointestinal track and other changes in liver was observed in treated mice. Therefore, LD50 was considered to be 5290 mg/kg bw when rats were treated with 2-Octanone; n-hexyl methyl ketone orally.

Thus, based on weight of evidence for target6-chlorohexan-2-one(CAS no 10226-30-9) and it’s read across Methyl heptyl ketone; nonan-2-one (CAS no 821-55-6), 2-Octanone; n-hexyl methyl ketone (CAS no 111-13-7) and 1-Propanol, 3-chloro, acetate (CAS no 628-09-1) for acute oral toxicity is likely to be non hazardous as per the CPL criteria of classification.

Acute inhalation toxicity:

Data available for target6-chlorohexan-2-one(CAS no 10226-30-9) and it’s read across 2-Octanone; n-hexyl methyl ketone (CAS no 111-13-7) for acute inhalation toxicity are summarized as below 

Based on the prediction done by QSAR Toolbox 3.3 (2016), acute inhalation toxicity was estimated in Charles River albino male and female rats by using6-chlorohexan-2-oneinhaled by air. 50% mortality was observed in treated rats. Therefore, estimated LC50 was considered to be 24.986667633 mg/L air when Charles River albino male and female rats were treated with 1-(3-chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one inhaled by air.

In a study conducted by Opdykeet algiven in monographs (1975) for read across, acute inhalation toxicity was evaluated in guinea-pig by using2-Octanone; n-hexyl methyl ketoneinhaled by air. No mortality was observed in treated guinea-pig. Nasal irritation developed immediately in guinea-pig after exposed. This was followed by muscular weakness after exposure for approximately 10 hr and by coma after approximately 12 hr. Therefore, LC0 was considered to be 1300 mg/L air when guinea-pig were treated with2-Octanone; n-hexyl methyl ketoneinhaled by air for 14 hours.

In a study conducted by Hansenet al(1994) for read across, acute inhalation toxicity was evaluated in CF-1 male mice by usingMethyl hexyl ketoneinhaled by air in the concentration of 0, 17.9 and 27 ppm/min. No mortality was observed in treated mice. 50 % decrease in respiratory rate was observed in treated mice. Therefore, RD0 was considered to be 115 (33-395) and 75 (13-412) mg/L with duration of 0-2 and 11-20 min when CF-1 male mice were treated withMethyl hexyl ketoneinhaled by air.

Thus, based on weight of evidence for target6-chlorohexan-2-one(CAS no 10226-30-9) and it’s read across 2-Octanone; n-hexyl methyl ketone (CAS no 111-13-7) for acute inhalation toxicity is likely to be non hazardous as per the CPL criteria of classification.

Acute dermal toxicity:

Data available for target6-chlorohexan-2-one(CAS no 10226-30-9) and it’s read across 2-Octanone; n-hexyl methyl ketone (CAS no 111-13-7) and Methyl heptyl ketone; nonan-2-one (CAS no 821-55-6) for acute dermal toxicity are summarized as below 

Based on the prediction done by QSAR Toolbox 3.3 (2016), acute dermal toxicity was estimated in New Zealand White male rabbit by using6-chlorohexan-2-oneapplied dermally. 50% mortality was observed in treated rabbit. Therefore, estimated LD50 was considered to be 3562.542480469 mg/kg bw when New Zealand White male rabbit were treated with 1-(3-chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one dermally.

In a study conducted by Opdykeet algiven in monographs (1975) for read across, acute dermal toxicity was evaluated in rabbit by using 2-Octanone; n-hexyl methyl ketone applied dermally. No mortality was observed in treated rabbit. Therefore, LD50 was considered to be > 5000 mg/kg bw when rabbit were treated with 2-Octanone; n-hexyl methyl ketone dermally. 

In a study conducted by Morenoet algiven in monographs (1988) for read across, acute dermal toxicity was evaluated in rabbit by using Methyl heptyl ketone; nonan-2-one applied dermally. No mortality was observed in treated rabbit. Therefore, LD50 was considered to be > 5000 mg/kg bw when rabbit were treated with Methyl heptyl ketone; nonan-2-one dermally. 

Thus, based on weight of evidence for target6-chlorohexan-2-one(CAS no 10226-30-9) and it’s read across 2-Octanone; n-hexyl methyl ketone (CAS no 111-13-7) and Methyl heptyl ketone; nonan-2-one (CAS no 821-55-6) for acute inhalation toxicity is likely to be non hazardous as per the CPL criteria of classification.

Justification for selection of acute toxicity – oral endpoint

The acute median lethal dose (LD50) value of 6-chlorohexan-2-one in mouse is estimated to be 2608.43 mg/kg bw.

Justification for selection of acute toxicity – inhalation endpoint

The acute median lethal concentration (LC50) value of 6-chlorohexan-2-one in rat is estimated to be 24.98 mg/L air. This value indicates that the substance is not expected to exhibit acute toxicity by inhalation route as per the CLP criteria.

Justification for selection of acute toxicity – dermal endpoint

The acute median lethal dose (LD50) value of 6-chlorohexan-2-one in rabbit is estimated to be 3562.54 mg/kg bw.

Justification for classification or non-classification

Based on weight of evidence for target 6-chlorohexan-2-one(CAS no 10226-30-9) and it’s read across 2-Octanone; n-hexyl methyl ketone (CAS no 111-13-7) and Methyl heptyl ketone; nonan-2-one (CAS no 821-55-6) for acute oral, inhalation and dermal toxicity is likely to be non hazardous as per the CPL criteria of classification.