4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid

Hydrolysis

Link to relevant study record(s)

Reference

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

Qualifier:

according to guideline

Guideline:

other: estimated data

Principles of method if other than guideline:

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

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (IUPAC name): 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid
- Molecular formula: C17H14N2O8S2
- Molecular weight: 438.4356 g/mol
- Smiles notation: c1cc(cc(c1)N)C(=O)Nc2ccc(c3c2c(cc(c3)S(=O)(=O)O)O)S(=O)(=O)O
-InChl:1S/C17H14N2O8S2/c18-10-3-1-2-9(6-10)17(21)19-13-4-5-15(29(25,26)27)12-7-11(28(22,23)24)8-14(20)16(12)13/h1-8,20H,18H2,(H,19,21)(H,22,23,24)(H,25,26,27)
- Substance type: Organic

Radiolabelling:

not specified

Analytical monitoring:

not specified

Positive controls:

not specified

Negative controls:

not specified

Transformation products:

not specified

Key result

Temp.:

25 °C

DT50:

251.205 d

Type:

not specified

Remarks on result:

other: other details not available

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" or "f" or "g" or "h" )  and "i" )  and "j" )  and "k" )  and ("l" and ( not "m") )  )  and ("n" and ( not "o") )  )  and ("p" and "q" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Naphthalene sulfonic acids, condensates by OECD HPV Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Non-covalent interaction AND Non-covalent interaction >> DNA intercalation AND Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide Side Chain by DNA binding by OASIS v.1.3

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Strong binder, NH2 group AND Strong binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Ester aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein binding by OASIS v1.3

Domain logical expression index: "g"

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: "h"

Referential boundary: The target chemical should be classified as Acid moiety AND Amides AND Anilines (Unhindered) AND Phenol Amines AND Phenols by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "i"

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

Domain logical expression index: "j"

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: "k"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 1) ONLY

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Not known precedent reproductive and developmental toxic potential by DART scheme v.1.0

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Known precedent reproductive and developmental toxic potential OR Non-steroid nucleus derived estrogen receptor (ER) and androgen receptor (AR) OR Non-steroid nucleus derived estrogen receptor (ER) and androgen receptor (AR) >> Other non-steroidal estrogen receptor (ER) binding compounds (2b-2) OR Toluene and small alkyl toluene derivatives (8a) by DART scheme v.1.0

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Stable form by Tautomers unstable

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Enol form OR Hydroxyazo form - 1,5-H shift OR Imine form - 1,3-H shift by Tautomers unstable

Domain logical expression index: "p"

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

Domain logical expression index: "q"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 914 Da

Validity criteria fulfilled:

not specified

Conclusions:

The half life of hydrolysis of test chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid was estimated to be 252.204 days. Based on this half life value it is concluded that this test chemical can show negligible hydrolysis that means it is not hydrolysable.

Executive summary:

The half life of hydrolysis of test chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid (CAS no. 70239 -77 -9) was estimated by using OECD QSAR tool box v3.3 and six closest read across chemicals with log Kow as primary descriptor. The half life of hydrolysis of test chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid was estimated to be 252.204 days. Based on this half life value it is concluded that this test chemical can show negligible hydrolysis that means it is not hydrolysable.

Description of key information

The half life of hydrolysis of test chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid (CAS no. 70239 -77 -9) was estimated by using OECD QSAR tool box v3.3 and six closest read across chemicals with log Kow as primary descriptor. The half life of hydrolysis of test chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid was estimated to be 252.204 days. Based on this half life value it is concluded that this test chemical can show negligible hydrolysis that means it is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

252.204 d

at the temperature of:

25 °C

Additional information

The half life of hydrolysis of test chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid (CAS no. 70239 -77 -9) was estimated by using OECD QSAR tool box v3.3 and six closest read across chemicals with log Kow as primary descriptor. The half life of hydrolysis of test chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid was estimated to be 252.204 days. Based on this half life value it is concluded that this test chemical can show negligible hydrolysis that means it is not hydrolysable.