Yes, it is possible and QSAR is well known for that, but you should have enough data (I mean, biological activity value of several phytochemicals) to develop the robust model(s). Basically, QSAR works by multiple-linear regression (MLR), partial-least square (PLS), etc. methods, you can also incorporate genetic function approximation (GFA) or you can develop classificational QSAR model like Linear Discriminant Analysis (LDA).

Please take a look at the following articles; Article Quantitative Structure-Antitumor Activity Relationships of C...

Article Chemometric modeling of aquatic toxicity of contaminants of ...

Dear all

One of the most recent papers that may be useful is available at https://onlinelibrary.wiley.com/doi/abs/10.1002/jssc.201901101

All the best

Thank you