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EC number: 258-203-7 | CAS number: 52821-24-6
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Estimated data generated using the EPI Suite model developed by the USEPA.
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Prediction done using KOCWIN Program (v2.00)
- GLP compliance:
- not specified
- Type of method:
- other: MCI Method
- Media:
- soil
- Specific details on test material used for the study:
- - Name of test material: 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione
- Molecular formula: C18H20N2O4
- Molecular weight: 328.366 g/mol
- Smiles notation: c1ccc2C(=O)N(CCCO)C(=O)c3ccc(NCCCO)c1c23
- InChl: 1S/C18H20N2O4/c21-10-2-8-19-15-7-6-14-16-12(15)4-1-5-13(16)17(23)20(18(14)24)9-3-11-22/h1,4-7,19,21-22H,2-3,8-11H2
- Substance type: Organic - Radiolabelling:
- not specified
- Test temperature:
- 25 deg.C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 10 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc= 1 (estimated by MCI method)
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The soil adsorption coefficient i.e Koc value of 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11- pentaene-2,4-dione has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
- Executive summary:
KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione (CAS No. 52821 -24 -6). The soil adsorption coefficient i.e Koc value of 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11- pentaene-2,4-dione has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(N(C(=O)c(c1c(c(NCCCO)cc2)cc3)c3)CCCO)c12
CHEM : 1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-(3-hydroxypropyl)-6-[(3-hydr
oxypropyl)amino]-
MOL FOR: C18 H20 N2 O4
MOL WT : 328.37
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 11.685
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.6912
Fragment Correction(s):
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
2 Misc (C=O) Group (aliphatic attach).... : -3.2093
Corrected Log Koc .................................. : 0.4206
Over Correction Adjustment to Lower Limit Log Koc ... : 1.0000
Estimated Koc: 10 L/kg <===========
Description of key information
KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione (CAS No. 52821 -24 -6). The soil adsorption coefficient i.e Koc value of 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11- pentaene-2,4-dione has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 10
Additional information
Various predicted data for the target compound 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione(CAS No. 52821-24-6) were reviewed for the adsorption end point which are summarized as below:
In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione (CAS No. 52821 -24 -6). The soil adsorption coefficient i.e Koc value of 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11- pentaene-2,4-dione has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
The Soil Adsorption Coefficient i.e Koc value of test substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1, 2.75, 6.70, 7.83, 7.96, 7.97, 7.98, 7.79 and 6.41 at pH range 0, 1, 2, 3, 4, 5 & 12, 6 &11, 7-10, 13 and 14, respectively (log Koc ranges from 0 to 0.8) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione has a negligible sorption to soil and therefore have rapid migration potential to groundwater.
In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione (CAS no. 52821 -24 -6) was estimated. The adsorption coefficient (Koc) value of test substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione was estimated to be 50.49 and 50.52 (Log Koc = 1.703) at pH 5.5 and 7.4, respectively. This Koc value indicates that the substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione has a low sorption to soil and sediment and therefore have moderate migration potential to groundwater.
Additional soil adsorption coefficient i.e Koc value of test chemical 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione(CAS No. 52821-24-6)was estimated using the SciFinder database (American Chemical Society (ACS), 2017). The soil adsorption coefficient i.e Koc value of 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione was estimated to be 2.45, 16.3, 41.0, 48.4, 49.3 and 49.4 at pH range 1, 2, 3, 4, 5 & 6-10, respectively (log Koc ranges from 0.389 to 1.692) (at 25 deg C). This Koc value indicates that the substance 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
On the basis of above overall results for target chemical3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione(from EPI suite, ACD labs,ChemSpider and SciFinder database,2017), it can be concluded that the Koc value of test substance3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dioneranges from 1 –50.52indicating that the test chemical 3-(3-hydroxypropyl)-8-[(3-hydroxypropyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dionehas a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.
[LogKoc: 1.0]
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