2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride

Hydrolysis

Administrative data

Endpoint:

hydrolysis

Type of information:

(Q)SAR

Adequacy of study:

key study

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 limited documentation / justification

Justification for type of information:

The supporting QMRF report has been attached

Data source

Reference

Reference Type:

other: estimated data

Title:

[R]: 22.6 Days; Estimation for Half-life for CAS 29556-33-0

Author:

Sustainability Support Services (Europe) AB

Year:

2018

Bibliographic source:

OECD QSAR tool box v3.3

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: refer principle below

Principles of method if other than guideline:

The prediction was done by using OECD QSAR tool box v3.3

GLP compliance:

not specified

Test material

Test material information

Constituent 1

Reference substance name:

1H-Benzimidazolium, 2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-, chloride (1:1)

Cas Number:

29556-33-0

Molecular formula:

C22H24N3O2Cl

IUPAC Name:

1H-Benzimidazolium, 2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-, chloride (1:1)

Test material form:

solid

Details on test material:

- Name of test material: 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride
- Molecular formula: C22H24N3O2.Cl
- Molecular weight: 347.4159 g/mol
- Smiles notation (if other than submission substance): c1(c2c(oc3c(c2)ccc(N(CC)CC)c3)=O)nc2ccccc2n1C
- InChl (if other than submission substance): 1S/C21H21N3O2/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3/h6-13H,4-5H2,1-3H3
- Substance type: Organic
- Physical state: Solid

Specific details on test material used for the study:

- Name of test material: 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride
- Molecular formula: C22H24N3O2.Cl
- Molecular weight: 347.4159 g/mol
- Smiles notation (if other than submission substance): c1(c2c(oc3c(c2)ccc(N(CC)CC)c3)=O)nc2ccccc2n1C
- InChl (if other than submission substance): 1S/C21H21N3O2/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3/h6-13H,4-5H2,1-3H3
- Substance type: Organic
- Physical state: Solid

Radiolabelling:

not specified

Study design

Analytical monitoring:

not specified

Results and discussion

Transformation products:

not specified

Dissipation DT50 of parent compound

Temp.:

25 °C

DT50:

22.601 d

Type:

not specified

Remarks on result:

other: other details not available

Any other information on results incl. tables

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 "f" )  and "g" )  and "h" )  and ("i" and ( not "j") )  )  and ("k" and "l" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Non-covalent interaction AND Non-covalent interaction >> DNA intercalation AND Non-covalent interaction >> DNA intercalation >> Coumarins AND Radical AND Radical >> Radical mechanism via ROS formation (indirect) AND Radical >> Radical mechanism via ROS formation (indirect) >> Coumarins AND SN2 AND SN2 >> Direct acting epoxides formed after metabolic activation AND SN2 >> Direct acting epoxides formed after metabolic activation >> Coumarins by DNA binding by OASIS v.1.3

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "c"

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 AND Michael addition AND Michael addition >> Polarised Alkenes AND Michael addition >> Polarised Alkenes >> Polarised alkene - esters by Protein binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (pH 6.5-7.4) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 5) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 6) ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Halogens AND Non-Metals by Groups of elements

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Alkali Earth by Groups of elements

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 206 Da

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 504 Da

Applicant's summary and conclusion

Validity criteria fulfilled:

not specified

Conclusions:

The half life of hydrolysis of test chemical 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride was estimated to be 22.60 days. On the basis of half life value it can be concluded that test chemical 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride is not hydrolysable.

Executive summary:

The half life of hydrolysis of test chemical 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride (CAS no. 29556-33-0) was estimated by using OECD QSAR tool box v3.3 by considering five closest read across chemicals with log Kow as primary descriptor.The half life of hydrolysis of test chemical 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride was estimated to be 22.60 days. On the basis of half life value it can be concluded that test chemical  2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride is not hydrolysable.