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EC number: 219-546-8 | CAS number: 2459-09-8
Endpoint summary
Administrative data
Description of key information
Adsorption / desorption:
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 Methyl Isonicotinate (CAS No. 2459 -09 -8). The soil adsorption coefficient i.e Koc value of Methyl Isonicotinate was estimated to be 32.89 L/kg (log Koc= 1.517) by means of MCI method (at 25 deg C). This Koc value indicates that the substance Methyl Isonicotinate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
Additional information
Adsorption / desorption:
Predicted data for the target compound Methyl Isonicotinate (CAS no. 2459 -09 -8) and supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:
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 Methyl Isonicotinate (CAS No. 2459 -09 -8). The soil adsorption coefficient i.e Koc value of Methyl Isonicotinate was estimated to be 32.89 L/kg (log Koc= 1.517) by means of MCI method (at 25 deg C). This Koc value indicates that the substance Methyl Isonicotinate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
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 Methyl Isonicotinate was estimated to be 75.2 L/kg (Log Koc = 1.876). The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Methyl Isonicotinate has low sorption to soil and sediment and therefore have moderate migration potential to ground water.
The Soil Adsorption Coefficient i.e Koc value of test substance Methyl Isonicotinate (CAS no. 2459 -09 -8) was estimated using ChemSpider Database. The adsorption coefficient (Koc) value of test substance Methyl Isonicotinate was estimated to be 68.03 (Log Koc = 1.832) and 68.33 (Log Koc = 1.834) at pH 5.5 and 7.4, respectively. This Koc value indicates that the test substance Methyl Isonicotinate has a low sorption to soil and sediment and therefore have moderate migration potential to groundwater.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical nicotinic acid (CAS no.59-67-6) adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical. The Koc of nicotinic acid is estimated as 37, using a log Kow of 0.36 and a regression derived equation. This estimated Koc value suggests that nicotinic acid is expected to have very high mobility in soil.
Similarly in the fifth weight of evidence study for (99-76-3), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical Benzoic acid, 4-hydroxy-, methyl ester (CAS no. 99-76-3). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance Benzoic acid, 4-hydroxy-, methyl ester was estimated to be 87 (Log Koc = 1.939). This Koc value indicates that the substance Benzoic acid, 4-hydroxy-, methyl ester 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 chemical Methyl Isonicotinate (CAS no. 2459 -09 -8) (from EPI suite, 2017, Comptox, Chemspider) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the test substance Methyl Isonicotinate has low sorption to soil and sediment and therefore have moderate migration potential to ground water.
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