[1R-(1α,2α,5β,8β)]-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-1-yl acetate

Adsorption / desorption

Link to relevant study record(s)

Reference

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 : [1R-(1α, 2α, 5β, 8β)]-4, 4, 8-trimethyltricyclo [6.3.1.02, 5] dodecan-1-yl acetate, (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate
- Molecular formula : C17H28O2
- Molecular weight : 264.4062 g/mol
- Smiles notation : CC(=O)O[C@@]12CCC[C@@](C)(CC[C@@H] 3[C@@H]1CC3(C)C)C2
- InChl : 1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3/t13-,14+,16+,17-/m1/s1
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

7 448 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc= 3.8720 (estimated by MCI method)

Transformation products:

not specified

KOCWIN Program (v2.00) Results:

==============================

SMILES : O=C(OC(C(C(C1(C)C)CCC2(CC3)C)C1)(C2)C3)C

CHEM : Tricyclo 6.3.1.02,5 dodecan-1-ol, 4,4,8-trimethyl-, acetate, 1R-(1.a

lpha.,2.alpha.,5.beta.,8.beta.) -

MOL FOR: C17 H28 O2

MOL WT : 264.41

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 8.765

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.1690

Fragment Correction(s):

1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

Corrected Log Koc .................................. : 3.8720

Estimated Koc: 7448 L/kg <===========

Validity criteria fulfilled:

not specified

Conclusions:

The soil adsorption coefficient i.e Koc value of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 7448 L/kg (log Koc=3.8720) by means of MCI method (at 25 deg C). This Koc value indicates that the substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Executive summary:

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the soil adsorption coefficient i.e Koc value of test chemical (1R-(1alpha,2alpha,5beta, 8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). The soil adsorption coefficient i.e Koc value of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 7448 L/kg (log Koc=3.8720) by means of MCI method (at 25 deg C). This Koc value indicates that the substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Description of key information

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the soil adsorption coefficient i.e Koc value of test chemical (1R-(1alpha,2alpha,5beta, 8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). The soil adsorption coefficient i.e Koc value of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 7448 L/kg (log Koc=3.8720) by means of MCI method (at 25 deg C). This Koc value indicates that the substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

7 448

Additional information

Various predicted data for the target compound (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082-24-3) 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, 2018) was used to predict the soil adsorption coefficient i.e Koc value of test chemical (1R-(1alpha,2alpha,5beta, 8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). The soil adsorption coefficient i.e Koc value of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 7448 L/kg (log Koc=3.8720) by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS no. 57082 -24 -3) was estimated (ChemSpider Database, 2017). The adsorption coefficient (Koc) value of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 18479.05 (Log Koc = 4.266) at both pH 5.5 and 7.4, respectively.

 

Additional soil adsorption coefficient i.e Koc value of test chemical(1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo [6.3.1.02,5]dodecanyl acetate was estimated to be 21700 (log Koc = 4.336) at pH range 1 -10, respectively (at 25 deg C).

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the adsorption coefficient i.e KOC for test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5] dodecanyl acetate was estimated to be 5390 L/kg (log Koc = 3.731).The predicted KOC result based on the 5 OECD principles.

 

On the basis of above overall results for target chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate(from EPI suite,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017), it can be concluded that the Koc value of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetateranges from 5390–21700 indicating that the test chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

[LogKoc: 3.872]