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Outline
The soil-water partition coefficient (Kd) of per- and polyfluoroalkyl substances (PFAS) was predicted using machine learning (ML) models, and their partitioning behavior in soils was elucidated. A dataset comprising 1,227 samples of 47 PFAS was employed, with 16 PFAS physicochemical properties and soil parameters used as input features. It was demonstrated that the lgKd values ranged from -1.40 to 3.95. When the number of CF2 groups exceeded 5and the molecular weight (MW) was greater than 400g/mol, significant linear relationships were observed between lgKd and both the CF2 number and MW, with R2 values of 0.96 and 0.94, respectively. The influence of soil properties on PFAS adsorption was found to be dependent on the type of PFAS: non-zwitterionic PFAS were mainly affected by organic carbon content and silt content, whereas zwitterionic PFAS were primarily influenced by silt and sand content. After parameter optimization, the ML model exhibited good predictive performance, achieving an R2 of 0.85, an RMSE of 0.35, and an MAE of 0.26. MW, organic carbon content, water solubility (lgS), and net charge density were identified as the most important features, with contribution rates of 31.6%, 29.8%, 19.7%, and 10.0%, respectively. Three-dimensional interaction analysis indicated that when soils with high organic carbon content, high cation exchange capacity (CEC), and low pH were combined with PFAS of large MW, lgKd exceeded 0.40, reflecting strong adsorption. Conversely, under conditions where CEC was below 8.00 cmol/kg, organic matter content was less than 1.00%, and MW was below 380g/mol, lgKd was lower than 0.40, indicating weaker adsorption and higher potential for environmental migration. The findings provide a reliable tool for predicting the adsorption behavior of PFAS.
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| 科 Family | 属数 Number of genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) | 属 Genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) |
|---|---|---|---|---|---|---|
| 鹅膏菌科Amanitaceae | 2 | 11 | 5.26 | 鹅膏菌属 Amanita | 10 | 4.78 |
| 小菇科 Mycenaceae | 2 | 12 | 5.74 | 丝盖伞属 Inocybe | 5 | 2.39 |
| 多孔菌科 Polyporaceae | 8 | 14 | 6.70 | 蜡蘑属 Laccaria | 5 | 2.39 |
| 红菇科 Russulaceae | 3 | 23 | 11.00 | 小皮伞属 Marasmius | 6 | 2.87 |
| 小菇属 Mycena | 11 | 5.26 | ||||
| 光柄菇属 Pluteus | 5 | 2.39 | ||||
| 红菇属 Russula | 17 | 8.13 | ||||
| 栓菌属 Trametes | 5 | 2.39 |
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